Experiment: 5G1W

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		6.5		0.1 M BIS-TRIS PROPANE BUFFER PH 6.5 WITH 25% (W/V) PEG 3350, 10% (W/V) METHYLPENTANE DIOL AND 0.1 M SODIUM MALONATE

Crystal Properties
Matthews coefficient	Solvent content
2.77	55.6

Symmetry
Space Group	I 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120				2015-04-19	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	1.76	47.97	97	0.08	10.6	4.2		218882		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	1.76	1.79	95.9		0.67	1.7	3.9

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	1.76	47.97	208055	10822	96.88	0.15178	0.1505	0.1762	RANDOM	20.75

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]
-2.1		0.14	1.32		0.78

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.441
r_dihedral_angle_4_deg	14.229
r_dihedral_angle_3_deg	12.092
r_dihedral_angle_1_deg	6.053
r_scbond_it	3.108
r_mcangle_it	2.269
r_angle_refined_deg	1.82
r_mcbond_it	1.726
r_mcbond_other	1.726
r_angle_other_deg	1.602

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.441
r_dihedral_angle_4_deg	14.229
r_dihedral_angle_3_deg	12.092
r_dihedral_angle_1_deg	6.053
r_scbond_it	3.108
r_mcangle_it	2.269
r_angle_refined_deg	1.82
r_mcbond_it	1.726
r_mcbond_other	1.726
r_angle_other_deg	1.602
r_chiral_restr	0.12
r_bond_refined_d	0.02
r_gen_planes_refined	0.014
r_bond_other_d	0.011
r_gen_planes_other	0.009
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