5LSE

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other		WILD TYPE RHODOBACTER SPHAEROIDES COORDINATES (Unpublished data)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	VAPOR DIFFUSION, SITTING DROP	7.5	291	Well containing 9 mg mL-1 RC, 0.09 % v/v LDAO, 3.5 % w/v 1,2,3-heptanetriol, and 0.75 M potassium phosphate (pH 7.5) equilibrated against 1.5 M potassium phosphate

Crystal Properties
Matthews coefficient	Solvent content
5.2	74.5

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	CCD	ADSC QUANTUM 4r		2003-11-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.1	0.977	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	2.5	23.9	98.4	0.07	16	5.1		70501

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	2.5	2.56	97.9		0.53	2.7	4.8

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X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	WILD TYPE RHODOBACTER SPHAEROIDES COORDINATES (Unpublished data)	2.5	23.9	67435	3515	98.76	0.16934	0.16769	0.20118	RANDOM	50.22

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]
0.13	0.06		0.13		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.189
r_dihedral_angle_4_deg	18.51
r_dihedral_angle_3_deg	15.553
r_dihedral_angle_1_deg	6.358
r_long_range_B_other	5.826
r_long_range_B_refined	5.821
r_scangle_other	4.022
r_mcangle_it	2.979
r_mcangle_other	2.979
r_scbond_it	2.547

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.189
r_dihedral_angle_4_deg	18.51
r_dihedral_angle_3_deg	15.553
r_dihedral_angle_1_deg	6.358
r_long_range_B_other	5.826
r_long_range_B_refined	5.821
r_scangle_other	4.022
r_mcangle_it	2.979
r_mcangle_other	2.979
r_scbond_it	2.547
r_scbond_other	2.539
r_mcbond_it	1.856
r_mcbond_other	1.852
r_angle_refined_deg	1.836
r_angle_other_deg	1.088
r_chiral_restr	0.203
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
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