Experiment: 2BO6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.2 M TRI-SODIUM CITRATE, 0.1 M SODIUM ACETATE TRIHYDRATE, PH 4.6, 30% (V/V) MPD

Crystal Properties
Matthews coefficient	Solvent content
6.3	80.3

Symmetry
Space Group	P 32 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 CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	36.99	98	0.07	26	6.2		74145		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	2.4	2.49	99		0.48	4	5.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.45	36.99	69404	3694	98.6	0.255	0.253	0.277	RANDOM	28.73

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]
-0.2	-0.1		-0.2		0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.795
r_scangle_it	1.977
r_angle_refined_deg	1.367
r_scbond_it	1.302
r_angle_other_deg	0.887
r_mcangle_it	0.636
r_mcbond_it	0.393
r_symmetry_vdw_refined	0.318
r_symmetry_hbond_refined	0.286
r_symmetry_vdw_other	0.264

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.795
r_scangle_it	1.977
r_angle_refined_deg	1.367
r_scbond_it	1.302
r_angle_other_deg	0.887
r_mcangle_it	0.636
r_mcbond_it	0.393
r_symmetry_vdw_refined	0.318
r_symmetry_hbond_refined	0.286
r_symmetry_vdw_other	0.264
r_nbd_other	0.222
r_nbd_refined	0.207
r_xyhbond_nbd_refined	0.174
r_nbtor_other	0.086
r_chiral_restr	0.084
r_bond_refined_d	0.018
r_bond_other_d	0.009
r_gen_planes_refined	0.006
r_gen_planes_other	0.005
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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