1MPX

ALPHA-AMINO ACID ESTER HYDROLASE LABELED WITH SELENOMETHIONINE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5298PEG 8000, cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.4649.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 89.772α = 90
b = 126.016β = 91.06
c = 132.291γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHpremirror, triangular monochromator, bent mirror2001-11-03MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7B0.8459, 0.9779, 0.9783, 0.9392EMBL/DESY, HAMBURGBW7B

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.94095.60.055220969220969
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.91.9795.80.21

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.9402096462096461111895.530.150270.150270.14880.17802RANDOM18.796
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]
-0.57-0.13-0.471.03
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.463
r_scbond_it3.721
r_dihedral_angle_1_deg2.712
r_mcangle_it2.377
r_mcbond_it1.552
r_angle_refined_deg1.143
r_angle_other_deg0.713
r_nbd_other0.221
r_symmetry_vdw_other0.22
r_nbd_refined0.181
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it5.463
r_scbond_it3.721
r_dihedral_angle_1_deg2.712
r_mcangle_it2.377
r_mcbond_it1.552
r_angle_refined_deg1.143
r_angle_other_deg0.713
r_nbd_other0.221
r_symmetry_vdw_other0.22
r_nbd_refined0.181
r_xyhbond_nbd_refined0.158
r_symmetry_hbond_refined0.122
r_metal_ion_refined0.103
r_chiral_restr0.099
r_nbtor_other0.084
r_symmetry_vdw_refined0.079
r_bond_refined_d0.013
r_bond_other_d0.006
r_gen_planes_refined0.003
r_gen_planes_other0.001
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms19392
Nucleic Acid Atoms
Solvent Atoms2246
Heterogen Atoms64

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SnBphasing
SOLVEphasing
RESOLVEmodel building
ARP/wARPmodel building
REFMACrefinement
RESOLVEphasing