Experiment: 5HK6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	30% PEG400, 100 mM MES, pH 6.6

Crystal Properties
Matthews coefficient	Solvent content
6.44	80.91

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	190	CCD	MARMOSAIC 300 mm CCD		2014-03-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.9795	APS	23-ID-B

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	5.5	50	99.5	0.083	1	6.4	5848	5848

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	5.5	15	5551	297	94.44	0.25618	0.25574	0.26423	RANDOM	280.736

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]
31.05			-24.6		-6.45

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	50.269
r_long_range_B_other	50.266
r_mcangle_it	34.54
r_mcangle_other	34.539
r_scangle_other	34.258
r_dihedral_angle_2_deg	32.803
r_mcbond_it	20.746
r_mcbond_other	20.723
r_scbond_it	20.064
r_scbond_other	20.059

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_refined	50.269
r_long_range_B_other	50.266
r_mcangle_it	34.54
r_mcangle_other	34.539
r_scangle_other	34.258
r_dihedral_angle_2_deg	32.803
r_mcbond_it	20.746
r_mcbond_other	20.723
r_scbond_it	20.064
r_scbond_other	20.059
r_dihedral_angle_3_deg	19.195
r_dihedral_angle_1_deg	9.66
r_dihedral_angle_4_deg	5.919
r_angle_other_deg	3.958
r_angle_refined_deg	1.705
r_chiral_restr	0.124
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_gen_planes_other	0.004
r_bond_other_d
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