Experiment: 7K41

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2CHN

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5 M NaAcetate, 15% PEG 3350, 0.1 M MES pH 6.0, 20% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.51	50.93

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 188.771	α = 90
b = 52.646	β = 99.693
c = 84.464	γ = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2015-09-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	0.976	ALS	5.0.3

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2	41.63	93.41	0.05266	0.998	17.46	3.6		52607

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.064	58.42		0.4469	0.781	1.6

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	2CHN	2	41.63	52602	2673	93.432	0.188	0.186	0.2183	49.748

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]
0.848		-2.838	-1.759		1.776

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.602
r_dihedral_angle_3_deg	16.973
r_dihedral_angle_4_deg	14.812
r_dihedral_angle_1_deg	6.921
r_lrange_it	4.952
r_scangle_it	2.52
r_mcangle_it	1.976
r_scbond_it	1.616
r_angle_refined_deg	1.356
r_mcbond_it	1.207

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.602
r_dihedral_angle_3_deg	16.973
r_dihedral_angle_4_deg	14.812
r_dihedral_angle_1_deg	6.921
r_lrange_it	4.952
r_scangle_it	2.52
r_mcangle_it	1.976
r_scbond_it	1.616
r_angle_refined_deg	1.356
r_mcbond_it	1.207
r_nbtor_refined	0.311
r_symmetry_nbd_refined	0.219
r_nbd_refined	0.214
r_xyhbond_nbd_refined	0.123
r_chiral_restr	0.097
r_symmetry_xyhbond_nbd_refined	0.059
r_bond_refined_d	0.007
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4759
Nucleic Acid Atoms
Solvent Atoms	154
Heterogen Atoms	70

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling
MOLREP	phasing

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.