3IUW

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	30.0000% PEG-400, 0.2000M LiSO4, 0.1M Cacodylate pH 6.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.73	54.98

Symmetry
Space Group	P 31 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 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2009-05-14	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91162,0.97934	SSRL	BL9-2

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	1.58	29.476	99.6	0.042	16.77	7.262		30516		-3	24.761

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	1.58	1.64	98.9		0.806	1.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.58	29.476	30487	1538	99.76	0.187	0.185	0.222	RANDOM	32.008

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]
-0.97	-0.49		-0.97		1.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.17
r_dihedral_angle_3_deg	11.074
r_dihedral_angle_4_deg	10.776
r_scangle_it	6.454
r_dihedral_angle_1_deg	5.426
r_scbond_it	5.103
r_mcangle_it	2.501
r_mcbond_it	2.149
r_angle_refined_deg	1.591
r_angle_other_deg	1.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.17
r_dihedral_angle_3_deg	11.074
r_dihedral_angle_4_deg	10.776
r_scangle_it	6.454
r_dihedral_angle_1_deg	5.426
r_scbond_it	5.103
r_mcangle_it	2.501
r_mcbond_it	2.149
r_angle_refined_deg	1.591
r_angle_other_deg	1.002
r_mcbond_other	0.719
r_symmetry_vdw_other	0.344
r_nbd_refined	0.218
r_nbd_other	0.182
r_nbtor_refined	0.176
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.167
r_symmetry_vdw_refined	0.157
r_chiral_restr	0.083
r_nbtor_other	0.082
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002