Experiment: 1Y9A

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	PEG 8000 14%w/v, 300 mM Mg Acetate, 200mM cacodylate at pH 6.5, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.77	54

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.8	20		0.056				74221

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	1.8	1.83	96.3		0.486

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.81	117.04	70422	3722	92.67	0.12885	0.12625	0.17707	RANDOM	23.091

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]
-1.79			2.16		-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_4_deg	14.867
r_dihedral_angle_3_deg	13.441
r_dihedral_angle_1_deg	6.787
r_sphericity_free	6.689
r_scangle_it	6.108
r_scbond_it	4.731
r_mcangle_it	3.467
r_sphericity_bonded	2.916
r_mcbond_it	2.789

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.612
r_dihedral_angle_4_deg	14.867
r_dihedral_angle_3_deg	13.441
r_dihedral_angle_1_deg	6.787
r_sphericity_free	6.689
r_scangle_it	6.108
r_scbond_it	4.731
r_mcangle_it	3.467
r_sphericity_bonded	2.916
r_mcbond_it	2.789
r_rigid_bond_restr	2.212
r_angle_refined_deg	1.595
r_mcbond_other	1.226
r_angle_other_deg	0.868
r_symmetry_vdw_other	0.332
r_symmetry_hbond_refined	0.304
r_symmetry_vdw_refined	0.281
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.196
r_nbd_other	0.186
r_nbtor_refined	0.17
r_symmetry_metal_ion_refined	0.157
r_metal_ion_refined	0.15
r_chiral_restr	0.099
r_nbtor_other	0.085
r_xyhbond_nbd_other	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_other