Experiment: 1T8B

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Lithium Sulfate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.5	51

Symmetry
Space Group	P 32

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	double Si(111) crystal	2004-01-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.9792	ALS	5.0.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	3.23	48	99.3	0.109	0.109	14	12.2		8109			120

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3.23	3.393	90		0.78	0.78	2.1	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	SAD + molecular replacement	THROUGHOUT	pdb entry 1T72	3.23	15	1	8109	7667	367	99.09	0.21596	0.21427	0.24846	RANDOM	128.948

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]
-3.79	-1.89		-3.79		5.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.805
r_scangle_it	2.612
r_angle_refined_deg	1.422
r_scbond_it	1.395
r_mcangle_it	0.705
r_symmetry_hbond_refined	0.374
r_mcbond_it	0.318
r_symmetry_vdw_refined	0.307
r_nbd_refined	0.26
r_xyhbond_nbd_refined	0.123

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.805
r_scangle_it	2.612
r_angle_refined_deg	1.422
r_scbond_it	1.395
r_mcangle_it	0.705
r_symmetry_hbond_refined	0.374
r_mcbond_it	0.318
r_symmetry_vdw_refined	0.307
r_nbd_refined	0.26
r_xyhbond_nbd_refined	0.123
r_chiral_restr	0.095
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded