Experiment: 1TBF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1T9R	PDB ENTRY 1T9R

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	(NH4)2SO4, PEG 400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.8

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC QUANTUM 210		2003-10-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.1	ALS	8.3.1

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	1.3	65.94	99.6	0.067	12.2	6.5	77378	77378

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	1.3	1.334	99.2		0.803	1.4	6.5	5747

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1T9R	1.3	65.94	77378	77378	4085	99.16	0.1586	0.1586	0.15717	0.1855	RANDOM	10.621

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]
-0.32	-0.16		-0.32		0.48

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	8.461
r_scangle_it	5.819
r_dihedral_angle_1_deg	4.326
r_sphericity_bonded	4.158
r_scbond_it	4.018
r_mcangle_it	2.594
r_rigid_bond_restr	2.172
r_angle_refined_deg	2
r_mcbond_it	1.88
r_angle_other_deg	1.485

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	8.461
r_scangle_it	5.819
r_dihedral_angle_1_deg	4.326
r_sphericity_bonded	4.158
r_scbond_it	4.018
r_mcangle_it	2.594
r_rigid_bond_restr	2.172
r_angle_refined_deg	2
r_mcbond_it	1.88
r_angle_other_deg	1.485
r_symmetry_vdw_other	0.425
r_symmetry_hbond_refined	0.392
r_symmetry_vdw_refined	0.38
r_nbd_other	0.241
r_nbd_refined	0.236
r_xyhbond_nbd_refined	0.197
r_chiral_restr	0.135
r_nbtor_other	0.093
r_bond_refined_d	0.025
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other