Experiment: 3S5U

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	294	0.1M MES, 0.1M Ca-acetate, 6-14% PEG6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.61

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 104.112	α = 90
b = 140.091	β = 90
c = 148.434	γ = 90

Symmetry
Space Group	P 21 21 21

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 210		2011-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE A1	0.9772	CHESS	A1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.7	20	99			59513	59513	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.7	2.75	95

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.7	20	59376	2983	98.79	0.2187	0.2187	0.2187	0.22	0.2753	0.23	RANDOM	51.7157

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]
-4.9			1.01		3.89

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_2_deg	42.688
f_dihedral_angle_3_deg	21.301
f_dihedral_angle_4_deg	16.84
f_dihedral_angle_1_deg	7.106
f_sphericity_free	5.683
f_scangle_it	3.388
f_scbond_it	2.023
f_angle_refined_deg	1.639
f_mcangle_it	1.638
f_rigid_bond_restr	1.486

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_2_deg	42.688
f_dihedral_angle_3_deg	21.301
f_dihedral_angle_4_deg	16.84
f_dihedral_angle_1_deg	7.106
f_sphericity_free	5.683
f_scangle_it	3.388
f_scbond_it	2.023
f_angle_refined_deg	1.639
f_mcangle_it	1.638
f_rigid_bond_restr	1.486
f_sphericity_bonded	1.279
f_mcbond_it	0.866
f_chiral_restr	0.116
f_bond_refined_d	0.016
f_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13711
Nucleic Acid Atoms
Solvent Atoms	112
Heterogen Atoms	16

Software

Software
Software Name	Purpose
PHENIX	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
SHELXS	phasing
REFMAC	refinement

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.