Experiment: 5GSM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	100mM PCB buffer pH7.0, 25% (w/v) PEG 1500, 50mM GlcN

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.05

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	CCD	RAYONIX MX300HE		2016-05-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.9	SPring-8	BL44XU

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	1.27	50	92.5	20.8	2.9		370867

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	1.27	20	352051	18716	92.41	0.13251	0.13026	0.17543	RANDOM	14.298

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]
-0.18		-0.56	0.69		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.097
r_sphericity_free	30.947
r_dihedral_angle_4_deg	19.873
r_sphericity_bonded	12.735
r_dihedral_angle_3_deg	12.248
r_dihedral_angle_1_deg	6.912
r_scangle_other	5.285
r_rigid_bond_restr	5.267
r_long_range_B_refined	4.906
r_long_range_B_other	4.906

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.097
r_sphericity_free	30.947
r_dihedral_angle_4_deg	19.873
r_sphericity_bonded	12.735
r_dihedral_angle_3_deg	12.248
r_dihedral_angle_1_deg	6.912
r_scangle_other	5.285
r_rigid_bond_restr	5.267
r_long_range_B_refined	4.906
r_long_range_B_other	4.906
r_scbond_it	4.691
r_scbond_other	4.691
r_mcangle_other	2.482
r_mcangle_it	2.477
r_angle_refined_deg	2.444
r_mcbond_it	2.044
r_mcbond_other	2.034
r_angle_other_deg	1.216
r_chiral_restr	0.169
r_bond_refined_d	0.028
r_gen_planes_refined	0.015
r_gen_planes_other	0.003
r_bond_other_d	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