2C9T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2BR8	PDB ENTRY 2BR8

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				100 MM SODIUM ACETATE PH 5.5, 12.5% PEG5000 MME

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.8

Symmetry
Space Group	P 1 21 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	ADSC CCD		2005-06-18	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	2.25	54.07	99.2	0.08	14.2	3.8		135691		1.4

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	2.25	2.37	98.8		0.52	2.8	3.8

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	PDB ENTRY 2BR8	2.25	105.41	128836	6818	99.1	0.171	0.168	0.227	RANDOM	40.58

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]
0.02		0.05	0.55		-0.53

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.197
r_dihedral_angle_4_deg	21.928
r_dihedral_angle_3_deg	15.377
r_dihedral_angle_1_deg	7.469
r_scangle_it	3.073
r_scbond_it	2.111
r_angle_refined_deg	1.595
r_mcangle_it	1.296
r_mcbond_it	1.1
r_angle_other_deg	0.872

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.197
r_dihedral_angle_4_deg	21.928
r_dihedral_angle_3_deg	15.377
r_dihedral_angle_1_deg	7.469
r_scangle_it	3.073
r_scbond_it	2.111
r_angle_refined_deg	1.595
r_mcangle_it	1.296
r_mcbond_it	1.1
r_angle_other_deg	0.872
r_symmetry_hbond_refined	0.302
r_symmetry_vdw_other	0.211
r_nbd_other	0.198
r_nbd_refined	0.196
r_xyhbond_nbd_refined	0.19
r_nbtor_refined	0.178
r_symmetry_vdw_refined	0.13
r_chiral_restr	0.089
r_nbtor_other	0.089
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
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