3KM3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.1	290	MD PACT SCREEN CONDITION D9: 100MM TRIS PH 8.1, 200MM LICL, 20% PEG 3350; ANPHA.00973.A AT XXMG/ ML, CRYSTAL SOAKED IN 100MM HEPES PH 7.0, 200MM NACL, 20% PEG 3350, 1M KI, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K

Crystal Properties
Matthews coefficient	Solvent content
2.12	41.96

Symmetry
Space Group	H 3

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		2009-11-05	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	2.1	20	98.9	0.075	23.99	11		21725		-3	33.4

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	2.1	2.15	96.6		0.447	5.1	9.3

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	SAD	THROUGHOUT	2.1	20	21876	20752	1124	99.6	0.184	0.182	0.222	RANDOM	12.62

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]
0.49	0.24		0.49		-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.586
r_dihedral_angle_4_deg	22.253
r_dihedral_angle_3_deg	14.899
r_dihedral_angle_1_deg	6.299
r_scangle_it	3.426
r_scbond_it	2.353
r_angle_refined_deg	1.525
r_mcangle_it	1.39
r_angle_other_deg	0.878
r_mcbond_it	0.771

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.586
r_dihedral_angle_4_deg	22.253
r_dihedral_angle_3_deg	14.899
r_dihedral_angle_1_deg	6.299
r_scangle_it	3.426
r_scbond_it	2.353
r_angle_refined_deg	1.525
r_mcangle_it	1.39
r_angle_other_deg	0.878
r_mcbond_it	0.771
r_mcbond_other	0.226
r_chiral_restr	0.093
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	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