1QOV

X-RAY DIFFRACTION

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other		WILD-TYPE RHODOBACTER SPHAEROIDES COORDINATES (UNPUBLISHED DATA)

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
5.5	76

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	298	CCD	ADSC CCD		1998-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	2.1	30	97.6	0.057		4.2		124853			24.06

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	2.1	2.15	78.6		0.266		1.6

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	WILD-TYPE RHODOBACTER SPHAEROIDES COORDINATES (UNPUBLISHED DATA)	2.1	30	124853	6150	97.6	0.169	0.186	RANDOM	40.02

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28
p_special_tor	15
p_staggered_tor	14.5
p_planar_tor	3.4
p_scangle_it	2.983
p_mcangle_it	2.432
p_scbond_it	1.809
p_mcbond_it	1.589
p_singtor_nbd	0.171
p_multtor_nbd	0.157

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28
p_special_tor	15
p_staggered_tor	14.5
p_planar_tor	3.4
p_scangle_it	2.983
p_mcangle_it	2.432
p_scbond_it	1.809
p_mcbond_it	1.589
p_singtor_nbd	0.171
p_multtor_nbd	0.157
p_chiral_restr	0.134
p_xyhbond_nbd	0.132
p_angle_d	0.026
p_planar_d	0.025
p_plane_restr	0.0134
p_bond_d	0.011
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor