3M4S

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		290	INDEX SCREEN CONDITION F10: 0.2 M NaCl, 25% PEG 3350, ENHIA.00579.A AT 25.8 MG/ML, VAPOR DIFFUSION, SITTING DROP, temperature 290K

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	RIGAKU SATURN 944+		2010-02-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF

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	29.08	96.4	0.085	14.58	4.8	27516	26517		-3	34.83

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	2.3	2.36	95		0.498	2.6	3.6

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MR, MR	THROUGHOUT	2.3	29	27516	26478	1353		0.216	0.213	0.273	RANDOM	10.6

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]
-0.29			-1.13		1.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.706
r_dihedral_angle_3_deg	14.862
r_dihedral_angle_4_deg	11.472
r_dihedral_angle_1_deg	6.318
r_scangle_it	2.565
r_scbond_it	1.555
r_angle_refined_deg	1.443
r_mcangle_it	0.934
r_angle_other_deg	0.808
r_mcbond_it	0.504

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.706
r_dihedral_angle_3_deg	14.862
r_dihedral_angle_4_deg	11.472
r_dihedral_angle_1_deg	6.318
r_scangle_it	2.565
r_scbond_it	1.555
r_angle_refined_deg	1.443
r_mcangle_it	0.934
r_angle_other_deg	0.808
r_mcbond_it	0.504
r_mcbond_other	0.133
r_chiral_restr	0.074
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_gen_planes_other	0.002
r_bond_other_d	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded