1TFV

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICRODIALYSIS	8	298	16% ETHANOL, 25MM TRIS, pH 8.0, MICRODIALYSIS, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.8	56

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	295	IMAGE PLATE	MARRESEARCH		1999-04-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5417

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	2.9	20	75.5	0.171	11			8070

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.9	2.95			0.342	2.2

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	1LJY	2.9	20	8070	318	100	0.23987	0.23747	0.28806	RANDOM	41.247

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]
-2.26			-2.03		4.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	3.879
r_angle_refined_deg	1.928
r_symmetry_hbond_refined	0.45
r_nbd_refined	0.304
r_symmetry_vdw_refined	0.261
r_xyhbond_nbd_refined	0.249
r_chiral_restr	0.134
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
r_bond_other_d

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	3.879
r_angle_refined_deg	1.928
r_symmetry_hbond_refined	0.45
r_nbd_refined	0.304
r_symmetry_vdw_refined	0.261
r_xyhbond_nbd_refined	0.249
r_chiral_restr	0.134
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded