Experiment: 5G1U

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		SEMET STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		1.1 M SODIUM TARTRATE AT PH 7.0 WITH 1% (W/V) GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.79	55.9

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	120				2015-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	2.57	90.92	100	0.15	9.4	6.7		79198		2

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	2.57	2.65	100		0.67	2.6	6.9

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	SEMET STRUCTURE	2.57	90.92	71470	3810	99.98	0.1629	0.16104	0.19787	RANDOM	41.037

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]
-0.3			-3.6		3.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.887
r_dihedral_angle_4_deg	17.358
r_dihedral_angle_3_deg	15.059
r_dihedral_angle_1_deg	5.967
r_mcangle_it	4.059
r_scbond_it	3.685
r_mcbond_it	2.774
r_mcbond_other	2.774
r_angle_refined_deg	1.635
r_angle_other_deg	1.377

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.887
r_dihedral_angle_4_deg	17.358
r_dihedral_angle_3_deg	15.059
r_dihedral_angle_1_deg	5.967
r_mcangle_it	4.059
r_scbond_it	3.685
r_mcbond_it	2.774
r_mcbond_other	2.774
r_angle_refined_deg	1.635
r_angle_other_deg	1.377
r_chiral_restr	0.1
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_bond_other_d	0.008
r_gen_planes_other	0.007
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded