Experiment: 3KM0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.26	45.53

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		IMAGE PLATE	RIGAKU RAXIS II			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	18.98				24446	25734

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	THROUGHOUT	2.3	18.98	25734	24446	1286	100	0.23695	0.23304	0.31178	RANDOM	32.894

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]
0.01		-0.01			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.476
r_dihedral_angle_3_deg	22.865
r_dihedral_angle_4_deg	22.201
r_dihedral_angle_1_deg	9.671
r_scangle_it	6.039
r_scbond_it	4.359
r_angle_refined_deg	3.278
r_mcangle_it	2.555
r_mcbond_it	1.638
r_symmetry_vdw_refined	0.348

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.476
r_dihedral_angle_3_deg	22.865
r_dihedral_angle_4_deg	22.201
r_dihedral_angle_1_deg	9.671
r_scangle_it	6.039
r_scbond_it	4.359
r_angle_refined_deg	3.278
r_mcangle_it	2.555
r_mcbond_it	1.638
r_symmetry_vdw_refined	0.348
r_nbtor_refined	0.334
r_nbd_refined	0.307
r_xyhbond_nbd_refined	0.229
r_chiral_restr	0.225
r_symmetry_hbond_refined	0.21
r_bond_refined_d	0.039
r_gen_planes_refined	0.013
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_refined
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