2B2V

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2B2T	WITHOUT CHAIN D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8	283	4% PEG3350, 0.05M HEPES, pH 8.0, 10mM BTP, 12.5mM NaCl, 5mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 283K, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
2.4	49

Symmetry
Space Group	C 1 2 1

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		2005-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID		APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.5	30.9	94.8	0.085	16.3	3.6		18233

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.59	71.7		0.485	1.35	2.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 B2T WITHOUT CHAIN D	2.65	30.9	18233	16146	789	98.1	0.216	0.213	0.266	RANDOM	48.77

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]
-6.68		-2.7	6.29		-1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.948
r_dihedral_angle_4_deg	24.459
r_dihedral_angle_3_deg	22.463
r_dihedral_angle_1_deg	8.686
r_scangle_it	7.51
r_scbond_it	5.574
r_mcangle_it	3.56
r_mcbond_it	2.636
r_angle_refined_deg	1.709
r_angle_other_deg	1.107

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.948
r_dihedral_angle_4_deg	24.459
r_dihedral_angle_3_deg	22.463
r_dihedral_angle_1_deg	8.686
r_scangle_it	7.51
r_scbond_it	5.574
r_mcangle_it	3.56
r_mcbond_it	2.636
r_angle_refined_deg	1.709
r_angle_other_deg	1.107
r_mcbond_other	0.702
r_symmetry_vdw_other	0.566
r_symmetry_vdw_refined	0.53
r_chiral_restr	0.332
r_nbd_refined	0.33
r_nbd_other	0.303
r_symmetry_hbond_refined	0.284
r_nbtor_refined	0.223
r_xyhbond_nbd_refined	0.215
r_xyhbond_nbd_other	0.13
r_nbtor_other	0.107
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3556
Nucleic Acid Atoms
Solvent Atoms	123
Heterogen Atoms