Experiment: 5K0I

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		294	0.1 M tris pH 9.4, 36% PEG 1K

Crystal Properties
Matthews coefficient	Solvent content
4.12	70.12

Symmetry
Space Group	H 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	78	CCD	RAYONIX MX-225		2014-08-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	.97931	APS	31-ID

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	1.26	19.65	99.9	6.9	5.6		74628

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	1.3	19.65	64481	3447	99.92	0.14619	0.14549	0.15917	RANDOM	20.208

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]
0.16	0.08		0.16		-0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.913
r_dihedral_angle_4_deg	15.713
r_dihedral_angle_3_deg	11.895
r_dihedral_angle_1_deg	10.457
r_scangle_it	7.249
r_scbond_it	5.298
r_mcangle_it	3.172
r_rigid_bond_restr	2.015
r_mcbond_it	1.933
r_angle_refined_deg	1.042

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.913
r_dihedral_angle_4_deg	15.713
r_dihedral_angle_3_deg	11.895
r_dihedral_angle_1_deg	10.457
r_scangle_it	7.249
r_scbond_it	5.298
r_mcangle_it	3.172
r_rigid_bond_restr	2.015
r_mcbond_it	1.933
r_angle_refined_deg	1.042
r_chiral_restr	0.061
r_bond_refined_d	0.007
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded