6ZI2

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	294	0.2 M NaCl 0.1 M Tris HCl pH 7.4 25% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
3.2	62

Symmetry
Space Group	P 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		2016-07-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2	0.8723	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	2.87	39.92	98.2	0.165	0.99	7.29	3.56		115590

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	2.87	3.05			0.924	0.688

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	5MNV	2.93	39.89	88690	4684	84.15	0.24153	0.23894	0.29065	RANDOM	50.368

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]
0.18	0.02	0.08	-0.57	0.11	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.515
r_dihedral_angle_3_deg	22.792
r_dihedral_angle_4_deg	17.892
r_long_range_B_other	11.204
r_long_range_B_refined	11.203
r_mcangle_it	7.699
r_mcangle_other	7.699
r_scangle_other	7.228
r_dihedral_angle_1_deg	6.597
r_mcbond_it	4.772

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.515
r_dihedral_angle_3_deg	22.792
r_dihedral_angle_4_deg	17.892
r_long_range_B_other	11.204
r_long_range_B_refined	11.203
r_mcangle_it	7.699
r_mcangle_other	7.699
r_scangle_other	7.228
r_dihedral_angle_1_deg	6.597
r_mcbond_it	4.772
r_mcbond_other	4.772
r_scbond_it	4.385
r_scbond_other	4.385
r_angle_refined_deg	1.82
r_angle_other_deg	1.429
r_chiral_restr	0.1
r_bond_refined_d	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.005
r_gen_planes_other	0.005
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