Experiment: 7AON

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7AOK

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	293	40 % (NH4)2SO4, 50 mM Tris-HCl, pH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.32	47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 68.392	α = 90
b = 68.392	β = 90
c = 52.661	γ = 120

Symmetry
Space Group	P 6 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	PIXEL	DECTRIS PILATUS 6M-F		2019-06-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.9763	PETRA III, EMBL c/o DESY	P13 (MX1)

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.262	59.229	94.7	0.093	0.094	0.016	0.9995	22.585	36.03		15866

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.262	1.345	63.42		2.667	2.708	0.462	0.7034		34.09

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	7AOK	1.3	52.7	14868	791	84.87	0.1651	0.1624	0.2191	RANDOM	24.235

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.02	0.01		0.02		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.833
r_dihedral_angle_2_deg	26.927
r_dihedral_angle_4_deg	25.76
r_sphericity_bonded	19.762
r_dihedral_angle_3_deg	10.615
r_rigid_bond_restr	8.311
r_dihedral_angle_1_deg	7.604
r_angle_refined_deg	3.143
r_angle_other_deg	1.35
r_chiral_restr	0.192

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.833
r_dihedral_angle_2_deg	26.927
r_dihedral_angle_4_deg	25.76
r_sphericity_bonded	19.762
r_dihedral_angle_3_deg	10.615
r_rigid_bond_restr	8.311
r_dihedral_angle_1_deg	7.604
r_angle_refined_deg	3.143
r_angle_other_deg	1.35
r_chiral_restr	0.192
r_bond_refined_d	0.03
r_gen_planes_refined	0.014
r_gen_planes_other	0.006
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	512
Nucleic Acid Atoms
Solvent Atoms	59
Heterogen Atoms	16

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
Aimless	data scaling
PHASER	phasing
PDB_EXTRACT	data extraction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.