6TQ2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		not published

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Hepes pH 7.0, 24-28% PEG3350, 0.2M (NH4)2SO4

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.8

Symmetry
Space Group	C 1 2 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	MARMOSAIC 300 mm CCD		2010-01-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.97950	Diamond	I04-1

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	2.26	50.28	98.9	0.089	9	3.5		20095

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	2.26	2.38	99.3		0.233	4.9	3.5

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	FREE R-VALUE	not published	2.26	40.893	20092	1022	98.776	0.205	0.2018	0.2691	54.194

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]
0.174		-0.124	-0.213		0.056

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.861
r_dihedral_angle_4_deg	24.646
r_dihedral_angle_3_deg	13.444
r_lrange_it	9.226
r_lrange_other	9.225
r_scangle_it	6.756
r_scangle_other	6.755
r_mcangle_it	6.053
r_mcangle_other	6.052
r_dihedral_angle_1_deg	5.595

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.861
r_dihedral_angle_4_deg	24.646
r_dihedral_angle_3_deg	13.444
r_lrange_it	9.226
r_lrange_other	9.225
r_scangle_it	6.756
r_scangle_other	6.755
r_mcangle_it	6.053
r_mcangle_other	6.052
r_dihedral_angle_1_deg	5.595
r_scbond_it	4.452
r_scbond_other	4.45
r_mcbond_it	4.155
r_mcbond_other	4.148
r_angle_refined_deg	1.188
r_angle_other_deg	1.174
r_symmetry_xyhbond_nbd_refined	0.222
r_nbd_other	0.215
r_nbd_refined	0.182
r_symmetry_nbd_other	0.172
r_xyhbond_nbd_refined	0.166
r_nbtor_refined	0.165
r_symmetry_nbd_refined	0.155
r_symmetry_nbtor_other	0.076
r_chiral_restr	0.05
r_symmetry_xyhbond_nbd_other	0.047
r_gen_planes_refined	0.005
r_bond_refined_d	0.004
r_gen_planes_other	0.002
r_bond_other_d	0.001