Experiment: 2BO8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BO6	PDB ENTRY 2BO6

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				10 MM NACL, 0.1 M SODIUM ACETATE TRIHYDRATE, PH 4.6, 15% (V/V) MPD

Crystal Properties
Matthews coefficient	Solvent content
4.2	70.7

Symmetry
Space Group	P 21 21 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 CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	2.8	40	98	0.1	14.5	5.3		175257		2

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	2.8	2.95	99		0.48	4	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	PDB ENTRY 2BO6	2.8	74.12	162631	8687	97.4	0.196	0.195	0.216	RANDOM	58.27

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]
0.91			-0.38		-0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.076
r_dihedral_angle_3_deg	19.53
r_dihedral_angle_4_deg	19.419
r_dihedral_angle_1_deg	6.436
r_scangle_it	2.453
r_angle_refined_deg	1.914
r_scbond_it	1.564
r_mcangle_it	1.016
r_mcbond_it	0.589
r_symmetry_vdw_refined	0.476

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.076
r_dihedral_angle_3_deg	19.53
r_dihedral_angle_4_deg	19.419
r_dihedral_angle_1_deg	6.436
r_scangle_it	2.453
r_angle_refined_deg	1.914
r_scbond_it	1.564
r_mcangle_it	1.016
r_mcbond_it	0.589
r_symmetry_vdw_refined	0.476
r_symmetry_hbond_refined	0.376
r_nbtor_refined	0.328
r_nbd_refined	0.241
r_xyhbond_nbd_refined	0.171
r_chiral_restr	0.143
r_bond_refined_d	0.023
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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