Experiment: 2BO4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.3 M TRI-SODIUM CITRATE, 0.1 M SODIUM ACETATE TRIHYDRATE, PH 4.6, 40% (V/V) MPD

Crystal Properties
Matthews coefficient	Solvent content
5.5	79

Symmetry
Space Group	C 1 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	1.95	40	97	0.07	15	3		432716		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	1.95	2.02	90		0.51	1.6	2.1

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	1.95	20	392971	20759	95.7	0.177	0.176	0.192	RANDOM	18.7

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]
0.01		0.01	-0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.482
r_scangle_it	2.962
r_scbond_it	1.785
r_angle_refined_deg	1.232
r_mcangle_it	1.076
r_angle_other_deg	0.851
r_mcbond_it	0.535
r_symmetry_vdw_other	0.325
r_symmetry_vdw_refined	0.246
r_nbd_other	0.243

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.482
r_scangle_it	2.962
r_scbond_it	1.785
r_angle_refined_deg	1.232
r_mcangle_it	1.076
r_angle_other_deg	0.851
r_mcbond_it	0.535
r_symmetry_vdw_other	0.325
r_symmetry_vdw_refined	0.246
r_nbd_other	0.243
r_nbd_refined	0.207
r_symmetry_hbond_refined	0.201
r_chiral_restr	0.178
r_xyhbond_nbd_refined	0.173
r_nbtor_other	0.083
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002
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