2NYY | pdb_00002nyy

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	297	8% PEG 20000, 8% PEG 550 MME, 200 mM calcium acetate, 100 mM sodium acetate, pH 5.50, VAPOR DIFFUSION, SITTING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
3.61	65.94

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	IMAGE PLATE	MAR scanner 345 mm plate		2005-02-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1		SSRL	BL11-1

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	2.6	50	89.4	0.095				87498		2

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	2.61	2.68	44.8		0.388

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 3BTA	2.61	50	2	87498	74507	3912	89.4	0.208	0.206	0.21	0.246	0.25	RANDOM	11.41

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]
-4.77			0.04		4.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.123
r_dihedral_angle_3_deg	17.83
r_dihedral_angle_4_deg	16.494
r_dihedral_angle_1_deg	11.264
r_scangle_it	1.968
r_angle_refined_deg	1.5
r_scbond_it	1.209
r_angle_other_deg	0.908
r_mcangle_it	0.907
r_mcbond_it	0.537

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.123
r_dihedral_angle_3_deg	17.83
r_dihedral_angle_4_deg	16.494
r_dihedral_angle_1_deg	11.264
r_scangle_it	1.968
r_angle_refined_deg	1.5
r_scbond_it	1.209
r_angle_other_deg	0.908
r_mcangle_it	0.907
r_mcbond_it	0.537
r_nbd_refined	0.229
r_symmetry_vdw_other	0.224
r_symmetry_vdw_refined	0.22
r_nbd_other	0.206
r_symmetry_hbond_refined	0.206
r_nbtor_refined	0.197
r_xyhbond_nbd_refined	0.165
r_metal_ion_refined	0.134
r_nbtor_other	0.091
r_chiral_restr	0.085
r_mcbond_other	0.078
r_xyhbond_nbd_other	0.027
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001
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