Experiment: 4YL2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	298	30% PEG 3000 50 mM Tris, 50 mM pyruvate

Crystal Properties
Matthews coefficient	Solvent content
2.29	46.36

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 315r		2011-12-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	0.979	SSRL	BL7-1

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	1.9	91.27	99.7	0.039	24.8	3.7		422607

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	1.9	2	95.7		0.269	5

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		THROUGHOUT	1.9	37.53	109431	3382	99.64	0.18459	0.18324	0.22847	RANDOM	27.262

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.227
r_dihedral_angle_3_deg	14.488
r_dihedral_angle_4_deg	12.817
r_dihedral_angle_1_deg	6.517
r_long_range_B_refined	4.711
r_long_range_B_other	4.682
r_scangle_other	3.721
r_mcangle_it	3.059
r_mcangle_other	3.059
r_scbond_it	2.598

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.227
r_dihedral_angle_3_deg	14.488
r_dihedral_angle_4_deg	12.817
r_dihedral_angle_1_deg	6.517
r_long_range_B_refined	4.711
r_long_range_B_other	4.682
r_scangle_other	3.721
r_mcangle_it	3.059
r_mcangle_other	3.059
r_scbond_it	2.598
r_scbond_other	2.596
r_mcbond_it	2.392
r_mcbond_other	2.392
r_angle_refined_deg	1.866
r_angle_other_deg	0.923
r_chiral_restr	0.119
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded