1Y2C

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	288	PEG3350, ethylene glycol, isopropanol, glycerol and DTT, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.65

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	CCD	ADSC QUANTUM 210			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.1	ALS	8.3.1

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	1.67	81.65	99.51	0.119	3.6	3.7	86926	86926

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	1.67	1.713	99.9		0.447	1.6	3.7	6397

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.67	81.65	86926	86926	4579	99.51	0.17733	0.17733	0.17666	0.19017	RANDOM	16.465

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]
-0.72			0.44		0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.745
r_scangle_it	2.478
r_scbond_it	1.469
r_angle_refined_deg	1.096
r_angle_other_deg	0.876
r_mcangle_it	0.82
r_mcbond_it	0.419
r_symmetry_vdw_other	0.308
r_nbd_other	0.226
r_nbd_refined	0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.745
r_scangle_it	2.478
r_scbond_it	1.469
r_angle_refined_deg	1.096
r_angle_other_deg	0.876
r_mcangle_it	0.82
r_mcbond_it	0.419
r_symmetry_vdw_other	0.308
r_nbd_other	0.226
r_nbd_refined	0.21
r_symmetry_hbond_refined	0.158
r_symmetry_vdw_refined	0.114
r_xyhbond_nbd_refined	0.113
r_nbtor_other	0.08
r_chiral_restr	0.076
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_gen_planes_other	0.004
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_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded