Experiment: 5DDS

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
2.44	49.56

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 84.078	α = 106.71
b = 84.21	β = 109.16
c = 88.949	γ = 95.03

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	CCD	ADSC QUANTUM 315r		2015-01-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9793	SSRF	BL17U

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.6	69.92	92.8	0.136	7.4	3.9		61697

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.66	89.5		0.547	2.3	3.4

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	2.6	62.02	58537	3146	92.8	0.217	0.2146	0.2615	RANDOM	33.739

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]
-13.64	5.55	-0.54	2.63	-6.08	11.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.022
r_dihedral_angle_4_deg	18.622
r_dihedral_angle_3_deg	18.549
r_dihedral_angle_1_deg	7.984
r_mcangle_it	5.021
r_mcbond_it	3.401
r_mcbond_other	3.399
r_angle_refined_deg	0.578
r_angle_other_deg	0.572
r_chiral_restr	0.061

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.022
r_dihedral_angle_4_deg	18.622
r_dihedral_angle_3_deg	18.549
r_dihedral_angle_1_deg	7.984
r_mcangle_it	5.021
r_mcbond_it	3.401
r_mcbond_other	3.399
r_angle_refined_deg	0.578
r_angle_other_deg	0.572
r_chiral_restr	0.061
r_bond_refined_d	0.015
r_bond_other_d	0.006
r_gen_planes_refined	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15824
Nucleic Acid Atoms
Solvent Atoms	112
Heterogen Atoms	76

Software

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