Experiment: 6I6T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION		293.15	20.00 %w/v PEG 3350, 0.10 M BIS-TRIS PROPAN PH=8.00, 0.20 M NABB

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.56

Symmetry
Space Group	P 21 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		2017-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.99997	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.79	66.3	96.6	0.064	9.62	2.8		49680

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.79	2.04	98.1		0.596		2.8

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	1.79	66.3	47046	2634	96.62	0.21155	0.20984	0.24249	RANDOM	32.797

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]
-1.3			-0.06		1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.243
r_dihedral_angle_4_deg	15.347
r_dihedral_angle_3_deg	10.446
r_long_range_B_refined	7.02
r_long_range_B_other	6.993
r_dihedral_angle_1_deg	5.697
r_scangle_other	5.369
r_mcangle_it	4.004
r_mcangle_other	4.004
r_scbond_it	3.629

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.243
r_dihedral_angle_4_deg	15.347
r_dihedral_angle_3_deg	10.446
r_long_range_B_refined	7.02
r_long_range_B_other	6.993
r_dihedral_angle_1_deg	5.697
r_scangle_other	5.369
r_mcangle_it	4.004
r_mcangle_other	4.004
r_scbond_it	3.629
r_scbond_other	3.628
r_mcbond_it	2.82
r_mcbond_other	2.82
r_angle_refined_deg	1.484
r_angle_other_deg	1.142
r_chiral_restr	0.067
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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