6ZHZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5MNS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		294	4 M Sodium Formate (HCOONa)

Crystal Properties
Matthews coefficient	Solvent content
3.1	60.5

Symmetry
Space Group	C 1 2 1

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 PILATUS3 2M		2015-05-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.97	ESRF	ID23-2

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	2.2	37.73	98.9	0.056	0.99	12.1	3.41		168218

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	2.2	2.33			1.12	0.51

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	5MNS	2.2	37.73	159658	8476	99.46	0.19026	0.18741	0.24313	RANDOM	60.964

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]
0.06		-0.09	-0.67		0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.393
r_dihedral_angle_3_deg	21.241
r_dihedral_angle_4_deg	20.973
r_long_range_B_other	7.972
r_long_range_B_refined	7.971
r_dihedral_angle_1_deg	7.933
r_scangle_other	4.822
r_mcangle_it	4.178
r_mcangle_other	4.178
r_scbond_it	3.203

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.393
r_dihedral_angle_3_deg	21.241
r_dihedral_angle_4_deg	20.973
r_long_range_B_other	7.972
r_long_range_B_refined	7.971
r_dihedral_angle_1_deg	7.933
r_scangle_other	4.822
r_mcangle_it	4.178
r_mcangle_other	4.178
r_scbond_it	3.203
r_scbond_other	3.202
r_mcbond_it	2.684
r_mcbond_other	2.684
r_angle_refined_deg	2.163
r_angle_other_deg	1.465
r_chiral_restr	0.221
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_gen_planes_other	0.006
r_bond_other_d	0.001
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