1U0T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6	298	PEG 4000, MES buffer, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 6.00

Crystal Properties
Matthews coefficient	Solvent content
2.46	49.98

Symmetry
Space Group	P 21 21 2

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		2003-04-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		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	2.3	50	98.3	0.1		6.7		29110		2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	2.3	50	4	28131	941		0.228	0.226	0.289	RANDOM	35.84

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]
0.76			0.62		-1.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.952
r_scangle_it	4.508
r_scbond_it	2.831
r_angle_refined_deg	1.901
r_mcangle_it	1.76
r_mcbond_it	0.964
r_symmetry_vdw_refined	0.261
r_nbd_refined	0.249
r_xyhbond_nbd_refined	0.217
r_symmetry_hbond_refined	0.176

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.952
r_scangle_it	4.508
r_scbond_it	2.831
r_angle_refined_deg	1.901
r_mcangle_it	1.76
r_mcbond_it	0.964
r_symmetry_vdw_refined	0.261
r_nbd_refined	0.249
r_xyhbond_nbd_refined	0.217
r_symmetry_hbond_refined	0.176
r_chiral_restr	0.146
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded