5FGS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1M MES, 0.02M zinc sulphate, 25% PEG 550MME

Crystal Properties
Matthews coefficient	Solvent content
2.28	41.19

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate		2014-03-21	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SEALED TUBE	Xenocs GeniX 3D Cu HF	1.54179

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	2	37.17	99.3	0.063	24.2	9.2		33984

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	2	2.11	97		0.649	2.9	8.8

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	THROUGHOUT	5FGR	2	37.17	32254	1697	99.15	0.21816	0.21654	0.2497	RANDOM	43.744

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]
0.41			1.6		-2.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.756
r_dihedral_angle_4_deg	15.232
r_dihedral_angle_3_deg	11.869
r_long_range_B_refined	6.453
r_long_range_B_other	6.395
r_dihedral_angle_1_deg	6.381
r_scangle_other	1.471
r_mcangle_it	1.395
r_mcangle_other	1.395
r_angle_refined_deg	1.165

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.756
r_dihedral_angle_4_deg	15.232
r_dihedral_angle_3_deg	11.869
r_long_range_B_refined	6.453
r_long_range_B_other	6.395
r_dihedral_angle_1_deg	6.381
r_scangle_other	1.471
r_mcangle_it	1.395
r_mcangle_other	1.395
r_angle_refined_deg	1.165
r_angle_other_deg	1.019
r_scbond_it	0.922
r_scbond_other	0.922
r_mcbond_it	0.855
r_mcbond_other	0.855
r_chiral_restr	0.061
r_bond_refined_d	0.008
r_bond_other_d	0.005
r_gen_planes_refined	0.005
r_gen_planes_other	0.004
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