Experiment: 3Q8N

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3OKS

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	290	Internal tracking number 216475B10. PACT screen condition B10: 0.2 M MgCl2, 0.1 M MES pH 6.0, 20% PEG6000, MssmA.01026.b.A1 PW28765 at 25.2 mg/ml, VAPOR DIFFUSION, SITTING DROP, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 86.22	α = 90
b = 98.41	β = 111.49
c = 109.61	γ = 90

Symmetry
Space Group	P 1 21 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 315		2010-10-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3	0.9765	ALS	5.0.3

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	2.05	19.76	93.8	0.082	10.24	3.27	106925	100299		-3	25.787

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	2.05	2.1	82.5		0.349	3.3	2.7	7879

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3OKS	2.05	19.76	106925	100170	5025	93.9	0.195	0.195	0.193	0.237	RANDOM	18.659

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]
0.13		0.37	-0.51		0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.959
r_dihedral_angle_4_deg	18.045
r_dihedral_angle_3_deg	13.753
r_dihedral_angle_1_deg	6.257
r_scangle_it	3.504
r_scbond_it	2.151
r_angle_refined_deg	1.476
r_mcangle_it	1.16
r_angle_other_deg	0.952
r_mcbond_it	0.647

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.959
r_dihedral_angle_4_deg	18.045
r_dihedral_angle_3_deg	13.753
r_dihedral_angle_1_deg	6.257
r_scangle_it	3.504
r_scbond_it	2.151
r_angle_refined_deg	1.476
r_mcangle_it	1.16
r_angle_other_deg	0.952
r_mcbond_it	0.647
r_mcbond_other	0.179
r_chiral_restr	0.083
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	12772
Nucleic Acid Atoms
Solvent Atoms	733
Heterogen Atoms	28

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
XDS	data reduction

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.