Experiment: 5LRI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		Wild Type RHODOBACTER SPHAEROIDESCOORDINATES (UNPUBLISHED DATA)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		2002-11-11	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	2.4	18	95	0.057	16.4	4.2		77800

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	95.6		0.5	1.63	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X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	Wild Type RHODOBACTER SPHAEROIDESCOORDINATES (UNPUBLISHED DATA)	2.4	17.91	73853	3863	94.57	0.19044	0.18899	0.21749	RANDOM	54.125

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]
0.45	0.23		0.45		-1.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.778
r_dihedral_angle_4_deg	16.502
r_dihedral_angle_3_deg	14.449
r_dihedral_angle_1_deg	6.198
r_long_range_B_refined	5.474
r_long_range_B_other	5.474
r_scangle_other	3.366
r_mcangle_it	2.789
r_mcangle_other	2.789
r_scbond_it	2.124

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.778
r_dihedral_angle_4_deg	16.502
r_dihedral_angle_3_deg	14.449
r_dihedral_angle_1_deg	6.198
r_long_range_B_refined	5.474
r_long_range_B_other	5.474
r_scangle_other	3.366
r_mcangle_it	2.789
r_mcangle_other	2.789
r_scbond_it	2.124
r_scbond_other	2.124
r_mcbond_it	1.799
r_mcbond_other	1.798
r_angle_refined_deg	1.763
r_angle_other_deg	1.061
r_chiral_restr	0.193
r_bond_refined_d	0.014
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