Experiment: 2BLV

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
1.77	30.04

Symmetry
Space Group	P 21 21 21

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	BENT MIRROR	2004-12-18	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	1.2	50	96	0.05	12.46	2.1		122171		-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	1.2	1.3	93.5		0.12	6.47	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	OTHER	THROUGHOUT	1.2	10	60646	3234	96.3	0.107	0.106	0.128	RANDOM	6.47

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]
0.14			-0.12		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.562
r_dihedral_angle_4_deg	19.934
r_dihedral_angle_3_deg	10.994
r_dihedral_angle_1_deg	6.823
r_scangle_it	3.324
r_scbond_it	2.623
r_mcangle_it	1.95
r_angle_refined_deg	1.625
r_mcbond_it	1.37
r_angle_other_deg	0.906

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.562
r_dihedral_angle_4_deg	19.934
r_dihedral_angle_3_deg	10.994
r_dihedral_angle_1_deg	6.823
r_scangle_it	3.324
r_scbond_it	2.623
r_mcangle_it	1.95
r_angle_refined_deg	1.625
r_mcbond_it	1.37
r_angle_other_deg	0.906
r_symmetry_vdw_refined	0.308
r_symmetry_hbond_refined	0.273
r_xyhbond_nbd_refined	0.244
r_symmetry_vdw_other	0.226
r_nbd_refined	0.209
r_nbd_other	0.186
r_nbtor_refined	0.177
r_chiral_restr	0.104
r_nbtor_other	0.089
r_bond_refined_d	0.013
r_gen_planes_refined	0.008
r_gen_planes_other	0.002
r_bond_other_d	0.001
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