Experiment: 3OW8

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3FRX	pdb entry 3frx

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	Mix 0.5uL precipitant (6% PEG20000, 8% PEG-MME550, 0.2M calcium acetate), 0.5uL protein stock solution (11 mg/mL protein), 0.2 uL additive (5% w/v polyvinylpyrrolidine K15), vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.43	49.46

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 64.544	α = 114.34
b = 72.922	β = 96.44
c = 81.514	γ = 90.12

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 315		2010-07-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97934	APS	19-ID

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	2.3	40	97.8	0.106	9.89	1.9		58481

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)
	2.3	2.34	96		0.865	1.05	1.8	2898

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. Change of flag assignment was followed by slow-cool simulated annealing (from temperature = 5000.0, phenix).	pdb entry 3frx	2.3	30	58241	2000	100	0.245	0.244	0.2766	phenix.reflection_file_converter --use-lattice-symmetry-in-r-free-flag-generation	29.377

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]
-2.228	-0.256	-0.235	-0.925	0.491	3.505

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.43
r_dihedral_angle_3_deg	13.38
r_dihedral_angle_4_deg	13.022
r_dihedral_angle_1_deg	6.18
r_scangle_it	1.213
r_angle_refined_deg	1.1
r_angle_other_deg	0.812
r_scbond_it	0.79
r_mcangle_it	0.456
r_mcbond_it	0.249

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.43
r_dihedral_angle_3_deg	13.38
r_dihedral_angle_4_deg	13.022
r_dihedral_angle_1_deg	6.18
r_scangle_it	1.213
r_angle_refined_deg	1.1
r_angle_other_deg	0.812
r_scbond_it	0.79
r_mcangle_it	0.456
r_mcbond_it	0.249
r_chiral_restr	0.066
r_mcbond_other	0.066
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8828
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	35

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
HKL-2000	data scaling

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.