Experiment: 3HAE

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	6.9	294	12% PEG 8000, 50mM Mes, pH 6.9, VAPOR DIFFUSION, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.48

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	100	CCD	ADSC QUANTUM 210		2005-05-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.933	ESRF	ID14-1

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	2.9	30	97.8	0.118				84609

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	2.9	25	78384	4103	98.42	0.2049	0.20083	0.28284	RANDOM	2

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]
0.88		2.85	-3.09		2.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.826
r_dihedral_angle_4_deg	21.934
r_dihedral_angle_3_deg	21.706
r_dihedral_angle_1_deg	8.131
r_angle_refined_deg	1.827
r_nbtor_refined	0.322
r_symmetry_hbond_refined	0.283
r_symmetry_vdw_refined	0.277
r_nbd_refined	0.25
r_xyhbond_nbd_refined	0.167

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.826
r_dihedral_angle_4_deg	21.934
r_dihedral_angle_3_deg	21.706
r_dihedral_angle_1_deg	8.131
r_angle_refined_deg	1.827
r_nbtor_refined	0.322
r_symmetry_hbond_refined	0.283
r_symmetry_vdw_refined	0.277
r_nbd_refined	0.25
r_xyhbond_nbd_refined	0.167
r_chiral_restr	0.124
r_bond_refined_d	0.017
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_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded