Experiment: 2BLR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				.9 M SODIUM/POTASSIUM TARTRATE, .1 M HEPES, PH 7.3, 15 % GLYCEROL

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.2

Symmetry
Space Group	P 41 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	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	1.4	50	97.6	0.04	15.8	2.5		93386		-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	1.4	1.49	94.8		0.26	3.81	2.5

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	OTHER	THROUGHOUT	1.4	45	47378	2538	97.9	0.127	0.126	0.155	RANDOM	9.95

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]
0.22			0.22		-0.43

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.289
r_dihedral_angle_4_deg	14.557
r_dihedral_angle_3_deg	10.93
r_sphericity_free	10.627
r_dihedral_angle_1_deg	6.839
r_scangle_it	4.367
r_sphericity_bonded	3.54
r_scbond_it	3.482
r_mcangle_it	2.362
r_mcbond_it	1.932

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.289
r_dihedral_angle_4_deg	14.557
r_dihedral_angle_3_deg	10.93
r_sphericity_free	10.627
r_dihedral_angle_1_deg	6.839
r_scangle_it	4.367
r_sphericity_bonded	3.54
r_scbond_it	3.482
r_mcangle_it	2.362
r_mcbond_it	1.932
r_rigid_bond_restr	1.696
r_angle_refined_deg	1.664
r_angle_other_deg	0.863
r_mcbond_other	0.787
r_symmetry_vdw_other	0.287
r_nbd_refined	0.21
r_xyhbond_nbd_refined	0.21
r_nbd_other	0.19
r_nbtor_refined	0.183
r_symmetry_hbond_refined	0.146
r_symmetry_vdw_refined	0.13
r_chiral_restr	0.108
r_nbtor_other	0.085
r_bond_refined_d	0.018
r_gen_planes_refined	0.009
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other