Experiment: 1TE2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	Calcium Chloride PEG 3350 or PEGMME 3350, Sodium cacodylate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.46

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	SBC-2	mirrors	2004-02-18	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9794, 0.9795, 0.956	APS	19-ID

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	1.76	25.16	96	0.087	6.9	5.9	39931	38493

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	1.76	1.83	71.2		0.28	3.95	4.3	2843

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.76	25.16	39931	33858	3770	97.81	0.1787	0.1787	0.17416	0.21964	RANDOM	17.716

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]
0.61		-2.54	-2.14		0.89

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.025
r_dihedral_angle_4_deg	16.916
r_dihedral_angle_3_deg	13.797
r_dihedral_angle_1_deg	4.802
r_scangle_it	2.818
r_scbond_it	1.863
r_angle_refined_deg	1.3
r_mcangle_it	1.13
r_angle_other_deg	0.834
r_mcbond_it	0.787

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.025
r_dihedral_angle_4_deg	16.916
r_dihedral_angle_3_deg	13.797
r_dihedral_angle_1_deg	4.802
r_scangle_it	2.818
r_scbond_it	1.863
r_angle_refined_deg	1.3
r_mcangle_it	1.13
r_angle_other_deg	0.834
r_mcbond_it	0.787
r_nbd_refined	0.336
r_symmetry_vdw_refined	0.265
r_nbd_other	0.258
r_symmetry_vdw_other	0.231
r_symmetry_hbond_refined	0.223
r_xyhbond_nbd_refined	0.186
r_metal_ion_refined	0.176
r_mcbond_other	0.152
r_nbtor_other	0.084
r_chiral_restr	0.067
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded