Experiment: 6CWN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		289	0.1 M potassium thiocyanate, pH 6.8, 30% PEG2000 MME

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.94

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 93.383	α = 90
b = 36.254	β = 103.74
c = 56.896	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	RAYONIX MX-300		2016-03-31	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	1.53	50	98.6	0.044	0.049	0.021	23.5	4.3		27852

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	1.53	1.56	84.8		0.155	0.184	0.097	0.962		3.4	1190

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.53	50	26441	1386	99.01	0.1146	0.1126	0.1513	RANDOM	17.079

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]
0.44		-0.19	-0.45		0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.842
r_sphericity_free	32.057
r_dihedral_angle_4_deg	15.808
r_dihedral_angle_3_deg	12.879
r_sphericity_bonded	10.904
r_rigid_bond_restr	5.122
r_dihedral_angle_1_deg	5.06
r_mcangle_it	2.808
r_mcbond_it	2.095
r_angle_refined_deg	2.048

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.842
r_sphericity_free	32.057
r_dihedral_angle_4_deg	15.808
r_dihedral_angle_3_deg	12.879
r_sphericity_bonded	10.904
r_rigid_bond_restr	5.122
r_dihedral_angle_1_deg	5.06
r_mcangle_it	2.808
r_mcbond_it	2.095
r_angle_refined_deg	2.048
r_mcbond_other	1.902
r_angle_other_deg	0.999
r_chiral_restr	0.125
r_bond_refined_d	0.021
r_gen_planes_refined	0.011
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1256
Nucleic Acid Atoms
Solvent Atoms	176
Heterogen Atoms	37

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.