Experiment: 2BI7

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1I8T	PDB ENTRY 1I8T

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.1M BIS-TRIS PH6.5, 50MM CACL2, 30% PEG550, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.35	47

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	RIGAKU RAXIS IV	MIRRORS	2003-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007

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	74.54	98.1	0.05	10.6	16.6		2160

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	2.12	88.6		0.17	4.3	9.1

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	PDB ENTRY 1I8T	2	74.54	24352	1293	88	0.195	0.193	0.247	RANDOM	34.83

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]
0.18	0.09		0.18		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.531
r_dihedral_angle_4_deg	18.947
r_dihedral_angle_3_deg	15.493
r_dihedral_angle_1_deg	5.567
r_scangle_it	2.39
r_scbond_it	1.623
r_angle_refined_deg	1.203
r_mcangle_it	1.023
r_mcbond_it	0.613
r_nbtor_refined	0.308

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.531
r_dihedral_angle_4_deg	18.947
r_dihedral_angle_3_deg	15.493
r_dihedral_angle_1_deg	5.567
r_scangle_it	2.39
r_scbond_it	1.623
r_angle_refined_deg	1.203
r_mcangle_it	1.023
r_mcbond_it	0.613
r_nbtor_refined	0.308
r_symmetry_hbond_refined	0.261
r_nbd_refined	0.206
r_xyhbond_nbd_refined	0.158
r_symmetry_vdw_refined	0.145
r_chiral_restr	0.081
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
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