Experiment: 2BTO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				1.6M NA K PHOSPHATE, PH 6.0

Crystal Properties
Matthews coefficient	Solvent content
3.8	67.37

Symmetry
Space Group	P 3 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		2003-04-28	M	SINGLE WAVELENGTH

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

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	31.6	99.9	0.08	12.5	4.9		54524		3

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	2.64	100		0.45	3	5

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	MAD	THROUGHOUT	2.5	50	52031	2732	99.9	0.202	0.2	0.235	RANDOM	54.62

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]
2.23	1.12		2.23		-3.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.289
r_dihedral_angle_4_deg	21.221
r_dihedral_angle_3_deg	18.607
r_dihedral_angle_1_deg	5.675
r_scangle_it	1.472
r_angle_refined_deg	1.352
r_mcangle_it	0.972
r_scbond_it	0.945
r_mcbond_it	0.592
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.289
r_dihedral_angle_4_deg	21.221
r_dihedral_angle_3_deg	18.607
r_dihedral_angle_1_deg	5.675
r_scangle_it	1.472
r_angle_refined_deg	1.352
r_mcangle_it	0.972
r_scbond_it	0.945
r_mcbond_it	0.592
r_nbtor_refined	0.306
r_symmetry_vdw_refined	0.25
r_nbd_refined	0.207
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.093
r_symmetry_hbond_refined	0.079
r_bond_refined_d	0.014
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