Experiment: 1TF0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	291	Ammonium sulfate, citrate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.7	55

Symmetry
Space Group	C 2 2 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	ADSC QUANTUM 4	Toroidal mirror	2003-09-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	1.000	ESRF	ID14-4

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	100		0.07	13.1	10	24858	24858	5	5

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	2.6	2.64	100		0.374	4.4

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 entries 1AO6 and 1PRB	2.7	65	22263	21137	1103	100	0.25113	0.24886	0.29497	RANDOM	31.306

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]
3.24			-1.22		-2.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.193
r_dihedral_angle_3_deg	20.284
r_dihedral_angle_4_deg	18.855
r_dihedral_angle_1_deg	7.802
r_scangle_it	2.47
r_angle_refined_deg	1.665
r_scbond_it	1.585
r_mcangle_it	1.045
r_angle_other_deg	0.913
r_mcbond_it	0.673

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.193
r_dihedral_angle_3_deg	20.284
r_dihedral_angle_4_deg	18.855
r_dihedral_angle_1_deg	7.802
r_scangle_it	2.47
r_angle_refined_deg	1.665
r_scbond_it	1.585
r_mcangle_it	1.045
r_angle_other_deg	0.913
r_mcbond_it	0.673
r_nbd_refined	0.257
r_symmetry_vdw_other	0.209
r_nbd_other	0.192
r_xyhbond_nbd_refined	0.173
r_symmetry_vdw_refined	0.131
r_mcbond_other	0.119
r_nbtor_other	0.096
r_chiral_restr	0.095
r_symmetry_hbond_refined	0.02
r_bond_refined_d	0.016
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other	0.001
r_nbtor_refined
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded