5N83

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	4.0 M ammonium formate, 0.1 M HEPES-NaOH, 3 mM methylmercury chloride, 10 mM Tris-HCl

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.36

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		2014-01-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALBA BEAMLINE XALOC	1.0024	ALBA	XALOC

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	2.76	96.4	99.7	0.104	0.998	19.6	11.7		19199			71.3

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	2.76	3.02	98.8		0.589	0.867	3.2	8

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	SAD	THROUGHOUT	2.76	82.14	18197	985	99.64	0.20507	0.20272	0.24824	RANDOM	60.004

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]
-1.5			2.41		-0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.948
r_dihedral_angle_3_deg	18.093
r_dihedral_angle_4_deg	18.04
r_long_range_B_refined	9.519
r_long_range_B_other	9.519
r_dihedral_angle_1_deg	7.26
r_mcangle_it	6.191
r_mcangle_other	6.19
r_scangle_other	5.541
r_mcbond_other	3.634

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.948
r_dihedral_angle_3_deg	18.093
r_dihedral_angle_4_deg	18.04
r_long_range_B_refined	9.519
r_long_range_B_other	9.519
r_dihedral_angle_1_deg	7.26
r_mcangle_it	6.191
r_mcangle_other	6.19
r_scangle_other	5.541
r_mcbond_other	3.634
r_mcbond_it	3.633
r_scbond_it	3.284
r_scbond_other	3.283
r_angle_refined_deg	1.46
r_angle_other_deg	0.931
r_chiral_restr	0.097
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	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