Experiment: 6HZG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277.15	16 % PEG 8000, 100 mM Tris pH 8.4, 9% Butanol

Crystal Properties
Matthews coefficient	Solvent content
2.03	39.4

Symmetry
Space Group	P 2 21 21

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		2017-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24	0.9787	Diamond	I24

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	1.6	73.39	90.5	5.9	5.1		100505

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.63	84.7		1.7

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.6	55.1	95323	5047	90.3	0.156	0.154	0.205	RANDOM	19.24

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]
-1.18			-2.66		3.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.522
r_dihedral_angle_4_deg	16.218
r_dihedral_angle_3_deg	12.254
r_rigid_bond_restr	10.004
r_dihedral_angle_1_deg	6.63
r_long_range_B_refined	5.112
r_long_range_B_other	5.112
r_scangle_other	4.556
r_scbond_other	3.966
r_scbond_it	3.965

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.522
r_dihedral_angle_4_deg	16.218
r_dihedral_angle_3_deg	12.254
r_rigid_bond_restr	10.004
r_dihedral_angle_1_deg	6.63
r_long_range_B_refined	5.112
r_long_range_B_other	5.112
r_scangle_other	4.556
r_scbond_other	3.966
r_scbond_it	3.965
r_mcangle_it	3.616
r_mcangle_other	3.615
r_mcbond_it	2.91
r_mcbond_other	2.881
r_angle_refined_deg	1.618
r_angle_other_deg	1.453
r_chiral_restr	0.085
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001
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_sphericity_free
r_sphericity_bonded