Experiment: 6GPL

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9	293	20% PEG6000, 0.1M bicine pH 9.0

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.43

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		2017-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97625	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.76	39.09	100	13.3	7.4		151973

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.76	1.81			1.4

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		THROUGHOUT	1.76	39.09	144387	7486	99.96	0.16962	0.16857	0.18956	RANDOM	28.03

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]
0.94			-0.21		-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.132
r_dihedral_angle_4_deg	14.051
r_dihedral_angle_3_deg	12.766
r_dihedral_angle_1_deg	5.969
r_long_range_B_refined	5.005
r_long_range_B_other	5.005
r_scangle_other	3.645
r_mcangle_it	2.386
r_mcangle_other	2.386
r_scbond_it	2.364

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.132
r_dihedral_angle_4_deg	14.051
r_dihedral_angle_3_deg	12.766
r_dihedral_angle_1_deg	5.969
r_long_range_B_refined	5.005
r_long_range_B_other	5.005
r_scangle_other	3.645
r_mcangle_it	2.386
r_mcangle_other	2.386
r_scbond_it	2.364
r_scbond_other	2.364
r_mcbond_it	1.621
r_mcbond_other	1.621
r_angle_refined_deg	1.464
r_angle_other_deg	0.939
r_chiral_restr	0.085
r_bond_refined_d	0.01
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