Experiment: 6D14

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293.15	17% PEG-3350, 0.2 M sodium/potassium tartrate, 36 mM hexammine cobalt

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.19

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 176.252	α = 90
b = 95.751	β = 134.66
c = 124.546	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	91.4	CCD	ADSC QUANTUM 315r		2015-07-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.115869	ALS	8.3.1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.5	48.4	97.6	0.996	10.36	11.3		49472

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.6	2.693	97.39		0.453

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	4ipe	2.5	48.4	47254	2488	97.59	0.2312	0.2299	0.2548	RANDOM	70.791

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]
3.39		0.55	-1.82		-0.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.698
r_dihedral_angle_4_deg	20.918
r_dihedral_angle_3_deg	20.399
r_dihedral_angle_1_deg	6.363
r_mcangle_it	4.161
r_angle_other_deg	3.562
r_mcbond_it	2.518
r_mcbond_other	2.518
r_angle_refined_deg	1.116
r_chiral_restr	0.286

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.698
r_dihedral_angle_4_deg	20.918
r_dihedral_angle_3_deg	20.399
r_dihedral_angle_1_deg	6.363
r_mcangle_it	4.161
r_angle_other_deg	3.562
r_mcbond_it	2.518
r_mcbond_other	2.518
r_angle_refined_deg	1.116
r_chiral_restr	0.286
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
r_gen_planes_other	0.003
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9531
Nucleic Acid Atoms
Solvent Atoms	177
Heterogen Atoms	64

Software

Software
Software Name	Purpose
REFMAC	refinement
XSCALE	data scaling
PDB_EXTRACT	data extraction
XDS	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.