Experiment: 5BS7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5	293	0.02 M NaCl, 0.2 M HEPES 7.5, 1.5 M ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.57

Symmetry
Space Group	P 43 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	CCD	ADSC QUANTUM 315		2013-04-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-E	0.9798	APS	24-ID-E

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	3.3	121.2	99	0.093	21.6	10.2		13876

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.3	3.36	82.4		1.1	10.5

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	1AOI	3.3	121.2	10802	565	82.38	0.23282	0.22994	0.29025	RANDOM	54.348

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]
0.71			0.71		-1.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.256
r_dihedral_angle_3_deg	18.112
r_dihedral_angle_4_deg	16.78
r_long_range_B_refined	10.661
r_long_range_B_other	10.643
r_dihedral_angle_1_deg	7.73
r_scangle_other	7.519
r_mcangle_it	6.709
r_mcangle_other	6.709
r_scbond_other	4.438

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.256
r_dihedral_angle_3_deg	18.112
r_dihedral_angle_4_deg	16.78
r_long_range_B_refined	10.661
r_long_range_B_other	10.643
r_dihedral_angle_1_deg	7.73
r_scangle_other	7.519
r_mcangle_it	6.709
r_mcangle_other	6.709
r_scbond_other	4.438
r_scbond_it	4.434
r_mcbond_it	4.093
r_mcbond_other	4.076
r_angle_refined_deg	1.76
r_angle_other_deg	1.104
r_chiral_restr	0.095
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	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