6HNI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3LKV

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M sodium HEPES pH 7.5, 20% (w/v) PEG 10,000

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.33

Symmetry
Space Group	C 1 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-F		2018-01-19	M	SINGLE WAVELENGTH

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	1.35	55.98	99.9	0.297	0.309	0.086	0.997	9.7	25		67816

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.37	98.8		6.455	6.88	2.319	0.327	1.7	17

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	3LKV	1.35	55.98	65622	2106	99.99	0.14962	0.14849	0.18547	RANDOM	19.074

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]
-0.04		2.09	-1.07		0.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.29
r_sphericity_free	31.765
r_sphericity_bonded	14.604
r_dihedral_angle_3_deg	11.128
r_dihedral_angle_1_deg	5.505
r_long_range_B_refined	3.801
r_long_range_B_other	3.506
r_scangle_other	3.091
r_dihedral_angle_4_deg	2.856
r_scbond_other	2.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.29
r_sphericity_free	31.765
r_sphericity_bonded	14.604
r_dihedral_angle_3_deg	11.128
r_dihedral_angle_1_deg	5.505
r_long_range_B_refined	3.801
r_long_range_B_other	3.506
r_scangle_other	3.091
r_dihedral_angle_4_deg	2.856
r_scbond_other	2.67
r_scbond_it	2.668
r_rigid_bond_restr	2.659
r_mcangle_it	2.601
r_mcangle_other	2.6
r_mcbond_other	2.018
r_mcbond_it	2.017
r_angle_refined_deg	1.802
r_angle_other_deg	1.046
r_chiral_restr	0.117
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
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