Experiment: 2IUY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				18% PEG3350, 0.2M LI2SO4, 0.1M MES PH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.2	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	MARRESEARCH		2005-02-16	M	MAD

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	2	73.92	97.9	0.07	22.8	6.9		42291		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	2.11	86.9		0.22	5.5	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	MAD	THROUGHOUT	2.1	19.98	35293	1902	99.7	0.173	0.17	0.233	RANDOM	14.02

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]
-0.03		0.02	-0.02		0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.68
r_dihedral_angle_4_deg	19.869
r_dihedral_angle_3_deg	14.726
r_dihedral_angle_1_deg	7.753
r_scangle_it	4.218
r_scbond_it	2.757
r_angle_refined_deg	1.686
r_mcangle_it	1.566
r_mcbond_it	1.071
r_symmetry_hbond_refined	0.363

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.68
r_dihedral_angle_4_deg	19.869
r_dihedral_angle_3_deg	14.726
r_dihedral_angle_1_deg	7.753
r_scangle_it	4.218
r_scbond_it	2.757
r_angle_refined_deg	1.686
r_mcangle_it	1.566
r_mcbond_it	1.071
r_symmetry_hbond_refined	0.363
r_nbtor_refined	0.31
r_symmetry_vdw_refined	0.222
r_nbd_refined	0.197
r_xyhbond_nbd_refined	0.142
r_chiral_restr	0.112
r_bond_refined_d	0.019
r_gen_planes_refined	0.007
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