Experiment: 5M7D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	MOPS buffer, manganese chloride, ammonium sulfate, PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.25	45.44

Symmetry
Space Group	C 2 2 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		2015-08-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.0723	ESRF	ID29

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	1.2	42.14	99.1	0.088	10.4	3.5		96982

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)
1	1.2	1.22	99.3		0.522	2.1	3.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	FOURIER SYNTHESIS	FREE R-VALUE	1.2	40	92055	4900	98.98	0.13163	0.13033	0.15654	RANDOM	12.791

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]
-0.5			0.49		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.336
r_dihedral_angle_4_deg	18.859
r_dihedral_angle_3_deg	12.461
r_sphericity_bonded	7.298
r_dihedral_angle_1_deg	6.648
r_rigid_bond_restr	4.942
r_sphericity_free	4.072
r_long_range_B_refined	2.554
r_long_range_B_other	2.042
r_scangle_other	2.025

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.336
r_dihedral_angle_4_deg	18.859
r_dihedral_angle_3_deg	12.461
r_sphericity_bonded	7.298
r_dihedral_angle_1_deg	6.648
r_rigid_bond_restr	4.942
r_sphericity_free	4.072
r_long_range_B_refined	2.554
r_long_range_B_other	2.042
r_scangle_other	2.025
r_scbond_it	1.887
r_scbond_other	1.824
r_angle_refined_deg	1.671
r_mcangle_other	1.524
r_mcangle_it	1.521
r_mcbond_it	1.188
r_mcbond_other	1.172
r_angle_other_deg	0.987
r_chiral_restr	0.101
r_bond_refined_d	0.013
r_gen_planes_refined	0.009
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