Experiment: 3RWL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% PEG 4000, 10% ISOPROPANOL, 100 mM TRIS, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.18	61.36

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 112.604	α = 90
b = 112.604	β = 90
c = 41.964	γ = 120

Symmetry
Space Group	P 31

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	PSI PILATUS 6M		2010-04-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.736	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (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	48.759	95.3	0.071	14.6	5.1	38307	38307

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.11	85.8		0.522	0.522	1.4	4.8	5046

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	SAD	THROUGHOUT	2	48.759	38304	1913	95.37	0.1621	0.1603	0.1962	RANDOM	27.3493

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]
0.17	0.09		0.17		-0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.413
r_dihedral_angle_4_deg	19.401
r_dihedral_angle_3_deg	16.022
r_dihedral_angle_1_deg	6.669
r_scangle_it	5.721
r_scbond_it	3.648
r_mcangle_it	2.307
r_angle_refined_deg	2.085
r_mcbond_it	1.341
r_angle_other_deg	1.149

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.413
r_dihedral_angle_4_deg	19.401
r_dihedral_angle_3_deg	16.022
r_dihedral_angle_1_deg	6.669
r_scangle_it	5.721
r_scbond_it	3.648
r_mcangle_it	2.307
r_angle_refined_deg	2.085
r_mcbond_it	1.341
r_angle_other_deg	1.149
r_mcbond_other	0.404
r_chiral_restr	0.149
r_bond_refined_d	0.026
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3229
Nucleic Acid Atoms
Solvent Atoms	278
Heterogen Atoms	43

Software

Software
Software Name	Purpose
SCALA	data scaling
SHELX	phasing
DM	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XSCALE	data scaling
SHELXD	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.