1Y2J

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	10	277	ammonium sulfate and lithium sulfate , pH 10, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.05

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	2.55	70.71	84.46	0.101	5.1	4.1	24128	24128

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	2.55	2.616	89.8		0.569	1.8	4	1917

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	2.55	70.71	24128	24128	1285	84.46	0.24627	0.24627	0.24364	0.29741	RANDOM	16.287

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]
-5.57			-2.02		7.59

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.966
r_scangle_it	2.48
r_scbond_it	1.525
r_angle_refined_deg	1.513
r_mcangle_it	0.944
r_angle_other_deg	0.936
r_mcbond_it	0.485
r_symmetry_vdw_other	0.29
r_symmetry_vdw_refined	0.275
r_nbd_refined	0.222

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	2.966
r_scangle_it	2.48
r_scbond_it	1.525
r_angle_refined_deg	1.513
r_mcangle_it	0.944
r_angle_other_deg	0.936
r_mcbond_it	0.485
r_symmetry_vdw_other	0.29
r_symmetry_vdw_refined	0.275
r_nbd_refined	0.222
r_nbd_other	0.217
r_xyhbond_nbd_refined	0.192
r_metal_ion_refined	0.109
r_nbtor_other	0.096
r_chiral_restr	0.091
r_symmetry_hbond_refined	0.04
r_bond_refined_d	0.014
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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded