Experiment: 2IYF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				20-23% PEG8K,0.2M MGCL2,0.1M TRIS-HCL PH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.16	43

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		2006-02-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3		ESRF	ID14-3

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	30	99.8	0.08	16.06	3.4		94042		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	1.76	99.2		0.41	2.82	3.3

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	1.7	29.88	89255	4762	99.7	0.201	0.2	0.232	RANDOM	19.56

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]
-0.07		-0.02	0.13		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.751
r_dihedral_angle_4_deg	19.012
r_dihedral_angle_3_deg	13.614
r_dihedral_angle_1_deg	5.521
r_scangle_it	3.334
r_scbond_it	2.154
r_angle_refined_deg	1.513
r_mcangle_it	1.394
r_mcbond_it	0.888
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.751
r_dihedral_angle_4_deg	19.012
r_dihedral_angle_3_deg	13.614
r_dihedral_angle_1_deg	5.521
r_scangle_it	3.334
r_scbond_it	2.154
r_angle_refined_deg	1.513
r_mcangle_it	1.394
r_mcbond_it	0.888
r_nbtor_refined	0.306
r_nbd_refined	0.205
r_xyhbond_nbd_refined	0.187
r_symmetry_vdw_refined	0.178
r_symmetry_hbond_refined	0.124
r_chiral_restr	0.098
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
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