3SOY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	289	1.1M Sodium Malonate pH 7.0, 0.1M HEPES:NaOH pH 7.0, 0.5% Jeffamine ED-2001 pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.57

Symmetry
Space Group	I 41 2 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	ADSC QUANTUM 315r		2011-03-11	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.97931, 0.97918	APS	19-ID

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	56.11	95.3	0.079	8.1	13.3	11364	11364		-3

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	2.03	78.3		0.787		8.5

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	MAD	THROUGHOUT	2	56.11	11316	10779	537	95.03	0.17795	0.17579	0.22085	RANDOM	45.72

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]
-2.64			-2.64		5.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.075
r_dihedral_angle_4_deg	16.115
r_dihedral_angle_3_deg	14.719
r_dihedral_angle_1_deg	5.417
r_scangle_it	3.806
r_scbond_it	2.327
r_angle_refined_deg	1.742
r_mcangle_it	1.361
r_angle_other_deg	0.966
r_mcbond_it	0.712

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.075
r_dihedral_angle_4_deg	16.115
r_dihedral_angle_3_deg	14.719
r_dihedral_angle_1_deg	5.417
r_scangle_it	3.806
r_scbond_it	2.327
r_angle_refined_deg	1.742
r_mcangle_it	1.361
r_angle_other_deg	0.966
r_mcbond_it	0.712
r_mcbond_other	0.192
r_chiral_restr	0.096
r_bond_refined_d	0.018
r_gen_planes_refined	0.008
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1127
Nucleic Acid Atoms
Solvent Atoms	71
Heterogen Atoms	18