Experiment: 6I23

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A8B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Na citrate, 0.3 M NH4 chloride, 15-20% PEG 2000

Crystal Properties
Matthews coefficient	Solvent content
3.68	66.61

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		2017-05-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9795	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	1.97	90.55	99.7	0.07	0.073	0.999	18.2	11.1		30564			27.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.97	2.02	99.7		1.451	1.521	0.942	1.8	11.2

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	5A8B	2	90.55	27817	1501	99.97	0.18917	0.18746	0.2201	RANDOM	48.833

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]
-2.37	-1.19		-2.37		7.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.111
r_dihedral_angle_3_deg	16.403
r_dihedral_angle_4_deg	13.529
r_dihedral_angle_1_deg	6.773
r_long_range_B_refined	5.846
r_long_range_B_other	5.846
r_scangle_other	3.02
r_mcangle_it	2.403
r_mcangle_other	2.403
r_scbond_it	1.876

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.111
r_dihedral_angle_3_deg	16.403
r_dihedral_angle_4_deg	13.529
r_dihedral_angle_1_deg	6.773
r_long_range_B_refined	5.846
r_long_range_B_other	5.846
r_scangle_other	3.02
r_mcangle_it	2.403
r_mcangle_other	2.403
r_scbond_it	1.876
r_scbond_other	1.876
r_angle_refined_deg	1.717
r_mcbond_it	1.536
r_mcbond_other	1.515
r_angle_other_deg	1.001
r_chiral_restr	0.096
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded