Experiment: 5DDU

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Sodium acetate, 0.1M TRIS pH 8.5, 32% PEG3350, 2% glycerol

Crystal Properties
Matthews coefficient	Solvent content
2.41	48.95

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 83.874	α = 106.66
b = 83.858	β = 109.25
c = 88.438	γ = 94.84

Symmetry
Space Group	P 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	PIXEL	DECTRIS PILATUS 6M		2014-11-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.9785	SSRF	BL19U1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	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	2.46	50.51	97.3	0.163	0.098	0.947	6.8	3.5		75400

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.46	2.51	96.3		0.627	0.381	0.59	2.3	3.4	4396

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	2.46	50.51	71589	3750	88.22	0.2081	0.2065	0.2381	RANDOM	19.832

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]
-1.2	0.02	-6.18	-2.96	-4.37	4.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.359
r_dihedral_angle_4_deg	21.189
r_dihedral_angle_3_deg	17.939
r_dihedral_angle_1_deg	7.508
r_mcangle_it	2.054
r_mcbond_it	1.252
r_mcbond_other	1.252
r_angle_refined_deg	0.819
r_angle_other_deg	0.68
r_chiral_restr	0.061

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.359
r_dihedral_angle_4_deg	21.189
r_dihedral_angle_3_deg	17.939
r_dihedral_angle_1_deg	7.508
r_mcangle_it	2.054
r_mcbond_it	1.252
r_mcbond_other	1.252
r_angle_refined_deg	0.819
r_angle_other_deg	0.68
r_chiral_restr	0.061
r_bond_refined_d	0.012
r_bond_other_d	0.004
r_gen_planes_refined	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15836
Nucleic Acid Atoms
Solvent Atoms	278
Heterogen Atoms	128

Software

Software
Software Name	Purpose
MOSFLM	data collection
Aimless	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
Aimless	data reduction
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.