2IMS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	PEG 3350 15-30% and 1-50 mM zinc acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.57

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	ADSC QUANTUM 4		2005-11-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X8C	1.514	NSLS	X8C

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	1.47	100	98.6	0.04	0.029	36.5	3.6	52701	27038	2	1

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	1.47	1.52	86.7		0.487	0.348	2.17	2.4

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	SAD	THROUGHOUT	1.48	52.7	25678	1355	99.59	0.1805	0.17925	0.20402	RANDOM	19.219

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]
0.5		-0.12	0.06		-0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.75
r_dihedral_angle_1_deg	4.713
r_scbond_it	2.968
r_mcangle_it	1.804
r_angle_refined_deg	1.437
r_mcbond_it	0.968
r_angle_other_deg	0.847
r_symmetry_vdw_other	0.258
r_nbd_other	0.244
r_nbd_refined	0.233

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	4.75
r_dihedral_angle_1_deg	4.713
r_scbond_it	2.968
r_mcangle_it	1.804
r_angle_refined_deg	1.437
r_mcbond_it	0.968
r_angle_other_deg	0.847
r_symmetry_vdw_other	0.258
r_nbd_other	0.244
r_nbd_refined	0.233
r_symmetry_vdw_refined	0.196
r_symmetry_hbond_refined	0.189
r_xyhbond_nbd_refined	0.186
r_nbtor_other	0.084
r_chiral_restr	0.078
r_metal_ion_refined	0.051
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1300
Nucleic Acid Atoms
Solvent Atoms	152
Heterogen Atoms	1