Experiment: 4V2F

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.38	40

Symmetry
Space Group	I 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	287	IMAGE PLATE	MARRESEARCH		1997-07-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7A		EMBL/DESY, HAMBURG	BW7A

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	2.4	30.8	86	0.05	12.7	2.7		7162		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.4	2.49	90.8		2.3

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 2TCT	2.4	65.18	7162	796	86.37	0.21495	0.2076	0.27811	RANDOM	70.762

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]
1.91			1.91		-3.82

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.822
r_dihedral_angle_3_deg	18.551
r_dihedral_angle_4_deg	17.541
r_mcangle_it	7.88
r_dihedral_angle_1_deg	5.938
r_scbond_it	5.419
r_mcbond_it	5.31
r_mcbond_other	5.3
r_angle_refined_deg	1.535
r_angle_other_deg	0.812

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.822
r_dihedral_angle_3_deg	18.551
r_dihedral_angle_4_deg	17.541
r_mcangle_it	7.88
r_dihedral_angle_1_deg	5.938
r_scbond_it	5.419
r_mcbond_it	5.31
r_mcbond_other	5.3
r_angle_refined_deg	1.535
r_angle_other_deg	0.812
r_chiral_restr	0.08
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded