Experiment: 8H7V

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.7M Sodium citrate tribasic dihydrate and 0.1M Bis-Tris propane (pH7.0)

Crystal Properties
Matthews coefficient	Solvent content
3.41	63.9

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2017-04-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.979	SSRF	BL17U

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	1.97	85.76	99.21	0.131	0.134	0.027	238.7	24.3		55651

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	1.97	2			0.512	0.523	0.106	0.973

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	6LNS	1.97	39.82	55651	2882	99.21	0.13707	0.13512	0.17473	RANDOM	34.366

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]
0.24			0.24		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	16.338
r_dihedral_angle_3_deg	12.808
r_long_range_B_refined	6.852
r_long_range_B_other	6.852
r_dihedral_angle_1_deg	6.596
r_scangle_other	5.276
r_mcangle_it	4.783
r_mcangle_other	4.783
r_scbond_it	4.139
r_scbond_other	4.138

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	16.338
r_dihedral_angle_3_deg	12.808
r_long_range_B_refined	6.852
r_long_range_B_other	6.852
r_dihedral_angle_1_deg	6.596
r_scangle_other	5.276
r_mcangle_it	4.783
r_mcangle_other	4.783
r_scbond_it	4.139
r_scbond_other	4.138
r_mcbond_it	3.842
r_mcbond_other	3.835
r_rigid_bond_restr	1.496
r_angle_refined_deg	0.913
r_angle_other_deg	0.34
r_chiral_restr	0.05
r_bond_refined_d	0.003
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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