Experiment: 2IYA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25-26% PEG2KMME, 0.8M NAFORMATE, 0.1M NAACETATE PH 4.6

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.71

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	CCD	ADSC CCD		2005-07-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.7	51.71	96.1	0.08	13.7	4.2		81807		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	1.7	1.79	80.1		0.26	4	3.8

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	SAD	THROUGHOUT	1.7	74.54	77514	4084	95.8	0.168	0.167	0.198	RANDOM	14.45

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]
-0.14		-0.06	0.51		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.11
r_dihedral_angle_4_deg	17.66
r_dihedral_angle_3_deg	12.096
r_dihedral_angle_1_deg	5.216
r_scangle_it	3.418
r_scbond_it	2.174
r_angle_refined_deg	1.34
r_mcangle_it	1.34
r_mcbond_it	0.851
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.11
r_dihedral_angle_4_deg	17.66
r_dihedral_angle_3_deg	12.096
r_dihedral_angle_1_deg	5.216
r_scangle_it	3.418
r_scbond_it	2.174
r_angle_refined_deg	1.34
r_mcangle_it	1.34
r_mcbond_it	0.851
r_nbtor_refined	0.309
r_symmetry_hbond_refined	0.206
r_nbd_refined	0.196
r_symmetry_vdw_refined	0.19
r_xyhbond_nbd_refined	0.138
r_chiral_restr	0.087
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
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