Experiment: 3IHY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M ammonium acetate 25% PEG3350 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.51	51.02

Symmetry
Space Group	P 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 4	mirrors	2009-04-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	19.84

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	2.8	19.84	77091	4076	99.04	0.19006	0.18663	0.25505	RANDOM	33.483

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]
	0.01	0.01	-0.01	-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.5
r_dihedral_angle_3_deg	19.63
r_dihedral_angle_4_deg	19.478
r_dihedral_angle_1_deg	6.265
r_scangle_it	2.61
r_scbond_it	1.818
r_angle_refined_deg	1.503
r_mcbond_it	1.108
r_mcangle_it	1.018
r_angle_other_deg	0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.5
r_dihedral_angle_3_deg	19.63
r_dihedral_angle_4_deg	19.478
r_dihedral_angle_1_deg	6.265
r_scangle_it	2.61
r_scbond_it	1.818
r_angle_refined_deg	1.503
r_mcbond_it	1.108
r_mcangle_it	1.018
r_angle_other_deg	0.96
r_symmetry_vdw_other	0.277
r_symmetry_vdw_refined	0.24
r_nbd_refined	0.236
r_nbd_other	0.204
r_nbtor_refined	0.19
r_symmetry_hbond_refined	0.173
r_xyhbond_nbd_refined	0.171
r_nbtor_other	0.094
r_mcbond_other	0.083
r_chiral_restr	0.078
r_xyhbond_nbd_other	0.064
r_bond_refined_d	0.014
r_bond_other_d	0.006
r_gen_planes_refined	0.004
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded