3BP4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3BP7	PDB ENTRY 3BP7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	23% PEG 8000, 0.1M Tris buffer pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.41

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	MARRESEARCH	Mirrors	2006-01-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.95373	BESSY	14.2

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	1.85	50	95.8	0.08	12.41	3.1		38830

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.92	83.7		0.311	0.311	3.08	2.7	3323

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 3BP7	1.85	46.63	38786	1929	95.83	0.175	0.173	0.222	RANDOM	20.192

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]
0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.221
r_dihedral_angle_4_deg	15.494
r_dihedral_angle_3_deg	13.27
r_dihedral_angle_1_deg	6.711
r_scangle_it	4.385
r_scbond_it	3.144
r_mcangle_it	1.942
r_angle_refined_deg	1.823
r_mcbond_it	1.725
r_angle_other_deg	0.931

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.221
r_dihedral_angle_4_deg	15.494
r_dihedral_angle_3_deg	13.27
r_dihedral_angle_1_deg	6.711
r_scangle_it	4.385
r_scbond_it	3.144
r_mcangle_it	1.942
r_angle_refined_deg	1.823
r_mcbond_it	1.725
r_angle_other_deg	0.931
r_mcbond_other	0.38
r_symmetry_vdw_other	0.359
r_symmetry_hbond_refined	0.243
r_nbd_refined	0.213
r_nbd_other	0.206
r_xyhbond_nbd_refined	0.198
r_symmetry_vdw_refined	0.186
r_chiral_restr	0.116
r_nbtor_other	0.09
r_bond_refined_d	0.022
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3159
Nucleic Acid Atoms
Solvent Atoms	502
Heterogen Atoms	12