5OKM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3NR8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7	293	0.1 M BisTris propane pH 7, 0.2 M NaNO3, 20% PEG 3350, 0.025% CH2Cl2, 2 mM TCEP

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.66

Symmetry
Space Group	P 21 21 21

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		2012-06-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.976	ESRF	ID29

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rpim I (All)	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	1.96	48.97	100	0.033	0.999	14.8	6.8		287002

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.96	1.99	100		0.368	0.743	2.1	6.7

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	3NR8	1.96	48.96	287002	15180	99.97	0.18091	0.1795	0.2075	RANDOM	45.654

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]
-1.12			-0.15		1.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.215
r_dihedral_angle_4_deg	19.696
r_dihedral_angle_3_deg	13.663
r_dihedral_angle_1_deg	6.198
r_long_range_B_refined	5.622
r_long_range_B_other	5.614
r_mcangle_it	2.42
r_mcangle_other	2.42
r_scangle_other	2.362
r_mcbond_it	1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.215
r_dihedral_angle_4_deg	19.696
r_dihedral_angle_3_deg	13.663
r_dihedral_angle_1_deg	6.198
r_long_range_B_refined	5.622
r_long_range_B_other	5.614
r_mcangle_it	2.42
r_mcangle_other	2.42
r_scangle_other	2.362
r_mcbond_it	1.38
r_mcbond_other	1.38
r_scbond_it	1.346
r_scbond_other	1.346
r_angle_refined_deg	1.306
r_angle_other_deg	1.241
r_chiral_restr	0.077
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded