Experiment: 6H6I

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1Q1F

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.6 M ammonium sulfate, 0.1 M Tris pH 7.5, 4% PEG 1000

Crystal Properties
Matthews coefficient	Solvent content
3.57	65.55

Symmetry
Space Group	P 31 2 1

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		2017-03-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID30B	0.97	ESRF	ID30B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	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	1.6	33.6	99.7	0.063	16.5	6.6		33478

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.7			0.75

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	FREE R-VALUE	1Q1F	1.6	33.6	33478	1728	99.74	0.13882	0.13671	0.17809	RANDOM	34.194

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]
-0.61	-0.61		-0.61		1.98

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	46.399
r_dihedral_angle_2_deg	31.865
r_sphericity_bonded	27.739
r_dihedral_angle_4_deg	19.234
r_dihedral_angle_3_deg	15.314
r_dihedral_angle_1_deg	5.342
r_rigid_bond_restr	5.177
r_angle_refined_deg	2.089
r_angle_other_deg	0.949
r_chiral_restr	0.199

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	46.399
r_dihedral_angle_2_deg	31.865
r_sphericity_bonded	27.739
r_dihedral_angle_4_deg	19.234
r_dihedral_angle_3_deg	15.314
r_dihedral_angle_1_deg	5.342
r_rigid_bond_restr	5.177
r_angle_refined_deg	2.089
r_angle_other_deg	0.949
r_chiral_restr	0.199
r_bond_refined_d	0.019
r_gen_planes_other	0.013
r_gen_planes_refined	0.012
r_bond_other_d	0.004
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other