Experiment: 2YA6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				20% PEG 3350, 200 MM KFORMATE, 20 MM TRIS PH 7.5 .

Crystal Properties
Matthews coefficient	Solvent content
2.21	44.4

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	RAYONICS	TOROIDAL MIRROR		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	25	97	0.06	22.9	3.8		63554		-3	32.2

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	2.07	83.6		0.46	1.86	2.7

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	2	24.95	61963	1578	96.86	0.1966	0.19552	0.23774	RANDOM	35.647

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	34.613
r_dihedral_angle_4_deg	14.205
r_dihedral_angle_3_deg	14.186
r_dihedral_angle_1_deg	7.04
r_scangle_it	2.437
r_scbond_it	1.57
r_angle_refined_deg	1.263
r_mcangle_it	1.242
r_mcbond_it	0.732
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.613
r_dihedral_angle_4_deg	14.205
r_dihedral_angle_3_deg	14.186
r_dihedral_angle_1_deg	7.04
r_scangle_it	2.437
r_scbond_it	1.57
r_angle_refined_deg	1.263
r_mcangle_it	1.242
r_mcbond_it	0.732
r_nbtor_refined	0.302
r_nbd_refined	0.192
r_symmetry_vdw_refined	0.19
r_xyhbond_nbd_refined	0.144
r_symmetry_hbond_refined	0.089
r_chiral_restr	0.084
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded