Experiment: 2BFP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1E92	PDB ENTRY 1E92

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5	293	15 MG/ML PROTEIN, 0.1M NAAC/HAC BUFFER PH 5.5, 13% MPEG 5000, 0.07M CAAC2, 293K

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

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			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	2.55	25	98.2	0.08	17.2	4.8		43624			51.1

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	2.55	2.65	98		0.26	5.6

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 1E92	2.55	24.5	41259	2185	100	0.2	0.198	0.238	RANDOM	46.61

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]
0.25			-0.07		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.341
r_scbond_it	2.685
r_dihedral_angle_1_deg	2.595
r_mcangle_it	1.823
r_angle_refined_deg	1.531
r_mcbond_it	0.876
r_symmetry_hbond_refined	0.299
r_nbd_refined	0.218
r_symmetry_vdw_refined	0.18
r_xyhbond_nbd_refined	0.115

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.341
r_scbond_it	2.685
r_dihedral_angle_1_deg	2.595
r_mcangle_it	1.823
r_angle_refined_deg	1.531
r_mcbond_it	0.876
r_symmetry_hbond_refined	0.299
r_nbd_refined	0.218
r_symmetry_vdw_refined	0.18
r_xyhbond_nbd_refined	0.115
r_chiral_restr	0.112
r_bond_refined_d	0.008
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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