Experiment: 5OAH

X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	7.5	291	0.2M NaF 20% PEG3350 Fe-Azotochelin stock solution

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.1

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 58.139	�� = 82.71
b = 63.41	�� = 76.36
c = 67.674	�� = 79.03

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	PIXEL	DECTRIS PILATUS 6M		2016-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.9795	Diamond	I04

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.8	65.52	99.1	0.055	0.998	13.3	1.8		84430

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.83	97.9		0.39	0.589	1	5.3

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	3zkw	1.8	65.52	84411	4314	99.09	0.207	0.2047	0.251	RANDOM	39.161

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]
-2.05	-1.05	0.91	-0.29	2.39	2.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.792
r_dihedral_angle_3_deg	16.339
r_dihedral_angle_4_deg	15.347
r_dihedral_angle_1_deg	6.613
r_mcangle_it	4.62
r_angle_other_deg	3.769
r_mcbond_it	3.493
r_mcbond_other	3.493
r_angle_refined_deg	1.959
r_chiral_restr	0.122

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.792
r_dihedral_angle_3_deg	16.339
r_dihedral_angle_4_deg	15.347
r_dihedral_angle_1_deg	6.613
r_mcangle_it	4.62
r_angle_other_deg	3.769
r_mcbond_it	3.493
r_mcbond_other	3.493
r_angle_refined_deg	1.959
r_chiral_restr	0.122
r_gen_planes_other	0.024
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_bond_other_d

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6729
Nucleic Acid Atoms
Solvent Atoms	150
Heterogen Atoms	62

Software

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