Experiment: 2BOZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		WILD-TYPE RHODOBACTER SPHAEROIDES UNPUBLISHED DATA

Crystal Properties
Matthews coefficient	Solvent content
4.91	74.75

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100		ADSC			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.1		SRS	PX14.1

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	2.4	18	99.5	0.1	10	5.4		80240

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	2.4	2.44	97.6		0.51	2	3.4

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X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	WILD-TYPE RHODOBACTER SPHAEROIDES UNPUBLISHED DATA	2.4	17.96	76249	3991	99.5	0.175	0.174	0.198	RANDOM	36.29

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]
1.22	0.61		1.22		-1.83

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.926
r_dihedral_angle_4_deg	23.368
r_dihedral_angle_3_deg	16.26
r_dihedral_angle_1_deg	5.698
r_scangle_it	3.303
r_scbond_it	2.402
r_angle_refined_deg	1.881
r_mcangle_it	1.454
r_mcbond_it	0.906
r_nbd_refined	0.217

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.926
r_dihedral_angle_4_deg	23.368
r_dihedral_angle_3_deg	16.26
r_dihedral_angle_1_deg	5.698
r_scangle_it	3.303
r_scbond_it	2.402
r_angle_refined_deg	1.881
r_mcangle_it	1.454
r_mcbond_it	0.906
r_nbd_refined	0.217
r_chiral_restr	0.215
r_symmetry_vdw_refined	0.199
r_xyhbond_nbd_refined	0.188
r_symmetry_hbond_refined	0.144
r_bond_refined_d	0.018
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded