Experiment: 6CWM

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.2 M ammonium acetate, 0.1 M Tris, pH 8.5, 25% w/v PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.08	40.98

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.348	α = 90
b = 65.668	β = 90
c = 73.168	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	RAYONIX MX-300		2015-07-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.9795	CLSI	08ID-1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	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	1.15	50	96.4	0.043	0.047	0.018	12.8	7.3		57497

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	1.15	1.17	93.5		0.745	0.806	0.303	0.798		6.9	2769

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 6CWC	1.15	50	51418	2631	90.69	0.1322	0.1309	0.159	RANDOM	20.294

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]
-0.05			0.17		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.741
r_sphericity_free	25.412
r_dihedral_angle_4_deg	15.068
r_dihedral_angle_3_deg	13.617
r_sphericity_bonded	8.358
r_rigid_bond_restr	6.667
r_dihedral_angle_1_deg	5.346
r_angle_refined_deg	2.158
r_mcangle_it	1.92
r_mcbond_it	1.747

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.741
r_sphericity_free	25.412
r_dihedral_angle_4_deg	15.068
r_dihedral_angle_3_deg	13.617
r_sphericity_bonded	8.358
r_rigid_bond_restr	6.667
r_dihedral_angle_1_deg	5.346
r_angle_refined_deg	2.158
r_mcangle_it	1.92
r_mcbond_it	1.747
r_mcbond_other	1.718
r_angle_other_deg	0.936
r_chiral_restr	0.131
r_bond_refined_d	0.024
r_gen_planes_refined	0.015
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1311
Nucleic Acid Atoms
Solvent Atoms	185
Heterogen Atoms	1

Software

Software
Software Name	Purpose
HKL-2000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
PHASER	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 R01GM133198.