6R2U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1T7V	1t7v, pdbredo

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.4	294	1.3 M (NH4)2SO4, 100 mM Hepes

Crystal Properties
Matthews coefficient	Solvent content
3.7	66.73

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	80	PIXEL	DECTRIS PILATUS 6M-F		2016-01-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.97949	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.49	77.4	100	0.212	0.054	0.995	10	15.3		98002			51.29

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.49	2.53	99.2		3.388	0.856	0.298	1	15.6

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	FREE R-VALUE	1t7v, pdbredo	2.49	77.4	95132	2698	99.98	0.17126	0.17019	0.21202	RANDOM	62.751

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]
-0.3			-0.3		0.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.546
r_dihedral_angle_4_deg	19.375
r_dihedral_angle_3_deg	14.505
r_long_range_B_refined	9.224
r_long_range_B_other	9.224
r_scangle_other	6.725
r_mcangle_it	6.597
r_mcangle_other	6.597
r_dihedral_angle_1_deg	6.085
r_scbond_it	4.631

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.546
r_dihedral_angle_4_deg	19.375
r_dihedral_angle_3_deg	14.505
r_long_range_B_refined	9.224
r_long_range_B_other	9.224
r_scangle_other	6.725
r_mcangle_it	6.597
r_mcangle_other	6.597
r_dihedral_angle_1_deg	6.085
r_scbond_it	4.631
r_scbond_other	4.63
r_mcbond_it	4.56
r_mcbond_other	4.56
r_angle_refined_deg	1.473
r_angle_other_deg	0.954
r_chiral_restr	0.102
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded