Experiment: 6HSO

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4U91

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1 Sodium acetate pH 4.5 18-36% MPD

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.34

Symmetry
Space Group	I 2 2 2

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		2015-09-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.9180	BESSY	14.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.95	44.04	99.5	0.11	0.148	0.098	0.989	6.9	3.7		36353

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.95	2	99.4		0.527	0.704	0.463	0.698	2	3.5

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	4U91	1.95	30	34586	1758	99.35	0.1684	0.16612	0.21142	RANDOM	30.966

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]
-0.47			0.17		0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.337
r_dihedral_angle_4_deg	19.734
r_dihedral_angle_3_deg	14.808
r_long_range_B_refined	8.677
r_long_range_B_other	8.677
r_dihedral_angle_1_deg	7.032
r_scangle_other	5.245
r_mcangle_it	4.39
r_mcangle_other	4.389
r_scbond_it	3.392

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.337
r_dihedral_angle_4_deg	19.734
r_dihedral_angle_3_deg	14.808
r_long_range_B_refined	8.677
r_long_range_B_other	8.677
r_dihedral_angle_1_deg	7.032
r_scangle_other	5.245
r_mcangle_it	4.39
r_mcangle_other	4.389
r_scbond_it	3.392
r_scbond_other	3.386
r_mcbond_it	2.85
r_mcbond_other	2.849
r_angle_refined_deg	1.627
r_angle_other_deg	1.417
r_chiral_restr	0.139
r_bond_refined_d	0.01
r_gen_planes_refined	0.01
r_gen_planes_other	0.005
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded