Experiment: 2BS5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		COMPLEX WITH SELENIO SUGAR (WATER, LIGAND REMOVED

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP			HANGING DROPS WITH 2.5 UL RSL AT 15MG/ML, 2 UL OF RESERVOIR SOLUTION (30% PEG 6000, 0.1M TRIS/HCL PH 8.2) AND 1 UL OF GLYCINE.

Crystal Properties
Matthews coefficient	Solvent content
3	58

Symmetry
Space Group	H 3 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	TOROIDAL MIRROR	2005-02-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.1	55.6	97.1	0.11	14.1	5.2		6756			23.9

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	2.1	2.15	96.5		0.46	2.8	4.8

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	COMPLEX WITH SELENIO SUGAR (WATER, LIGAND REMOVED	2.1	55.64	6435	319	97	0.186	0.183	0.253	RANDOM	19.77

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	-1		-2		3.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.601
r_dihedral_angle_3_deg	12.801
r_dihedral_angle_1_deg	7.218
r_dihedral_angle_4_deg	3.503
r_scangle_it	2.722
r_angle_refined_deg	1.876
r_scbond_it	1.842
r_mcangle_it	1.502
r_mcbond_it	1.322
r_angle_other_deg	0.858

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.601
r_dihedral_angle_3_deg	12.801
r_dihedral_angle_1_deg	7.218
r_dihedral_angle_4_deg	3.503
r_scangle_it	2.722
r_angle_refined_deg	1.876
r_scbond_it	1.842
r_mcangle_it	1.502
r_mcbond_it	1.322
r_angle_other_deg	0.858
r_symmetry_vdw_other	0.253
r_xyhbond_nbd_refined	0.24
r_nbd_other	0.209
r_symmetry_hbond_refined	0.209
r_nbtor_refined	0.18
r_nbd_refined	0.16
r_symmetry_vdw_refined	0.146
r_chiral_restr	0.09
r_nbtor_other	0.09
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	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