Experiment: 3MK0

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.14

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

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		THROUGHOUT	1.9	70.19	35479	1902	87	0.137	0.135	0.19	RANDOM	21.94

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]
-0.05			1.04		-0.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.446
r_dihedral_angle_4_deg	15.126
r_dihedral_angle_3_deg	13.663
r_dihedral_angle_1_deg	5.949
r_scangle_it	3.449
r_scbond_it	2.266
r_mcangle_it	1.349
r_angle_refined_deg	1.247
r_mcbond_it	0.876
r_nbtor_refined	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.446
r_dihedral_angle_4_deg	15.126
r_dihedral_angle_3_deg	13.663
r_dihedral_angle_1_deg	5.949
r_scangle_it	3.449
r_scbond_it	2.266
r_mcangle_it	1.349
r_angle_refined_deg	1.247
r_mcbond_it	0.876
r_nbtor_refined	0.305
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.196
r_symmetry_hbond_refined	0.162
r_xyhbond_nbd_refined	0.157
r_chiral_restr	0.083
r_metal_ion_refined	0.083
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded