Experiment: 6H5Z

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	6.5	293	1.6 M ammonium sulfate, 0.1 M MES pH 6.5, 10% 1,4-dioxane

Crystal Properties
Matthews coefficient	Solvent content
2.48	50.47

Symmetry
Space Group	H 3 2

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 2M		2017-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ELETTRA BEAMLINE 5.2R	1	ELETTRA	5.2R

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	CC (Half)	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	1.8	50	99.9	1	33.6	10.4		15824

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.91			0.872

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	THROUGHOUT	1Q1F	1.8	45.54	15044	780	99.91	0.15507	0.15224	0.20918	RANDOM	39.499

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]
-0.15	-0.15		-0.15		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.578
r_dihedral_angle_2_deg	28.189
r_sphericity_bonded	20.509
r_dihedral_angle_3_deg	20.187
r_dihedral_angle_4_deg	19.106
r_dihedral_angle_1_deg	5.027
r_rigid_bond_restr	4.765
r_angle_refined_deg	1.97
r_angle_other_deg	0.962
r_chiral_restr	0.134

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.578
r_dihedral_angle_2_deg	28.189
r_sphericity_bonded	20.509
r_dihedral_angle_3_deg	20.187
r_dihedral_angle_4_deg	19.106
r_dihedral_angle_1_deg	5.027
r_rigid_bond_restr	4.765
r_angle_refined_deg	1.97
r_angle_other_deg	0.962
r_chiral_restr	0.134
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_gen_planes_other	0.004
r_bond_other_d	0.002
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