Experiment: 6I6F

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 PROP PH 6.50, 0.10 M NABR

Crystal Properties
Matthews coefficient	Solvent content
2.17	43.47

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		2017-04-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.00000	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	1.94	64.07	95.4	0.026	16.73	3.2		37878

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	1.94	2.19	97.7		0.113		3.2

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	1.94	64.07	35807	2044	95.5	0.19298	0.19082	0.2315	RANDOM	26.721

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]
0.56			-0.72		0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.536
r_dihedral_angle_4_deg	16.137
r_dihedral_angle_3_deg	10.816
r_long_range_B_refined	6.31
r_long_range_B_other	6.276
r_dihedral_angle_1_deg	5.955
r_scangle_other	4.886
r_mcangle_it	3.507
r_mcangle_other	3.506
r_scbond_it	3.404

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.536
r_dihedral_angle_4_deg	16.137
r_dihedral_angle_3_deg	10.816
r_long_range_B_refined	6.31
r_long_range_B_other	6.276
r_dihedral_angle_1_deg	5.955
r_scangle_other	4.886
r_mcangle_it	3.507
r_mcangle_other	3.506
r_scbond_it	3.404
r_scbond_other	3.399
r_mcbond_it	2.618
r_mcbond_other	2.618
r_angle_refined_deg	1.552
r_angle_other_deg	1.178
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.004
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