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5H01

The crystal structure of D-2-halacid dehalogenase mutant

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL19U1
Synchrotron siteSSRF
BeamlineBL19U1
Temperature [K]100
Detector technologyCCD
Collection date2016-03-29
DetectorMAR CCD 165 mm
Wavelength(s)0.97853
Spacegroup nameP 1 21 1
Unit cell lengths89.713, 97.181, 93.750
Unit cell angles90.00, 107.53, 90.00
Refinement procedure
Resolution48.591 - 2.194
R-factor0.2562
Rwork0.253
R-free0.31220
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3bjx
RMSD bond length0.009
RMSD bond angle1.210
Data scaling softwareHKL-2000 (2000)
Phasing softwareCoot (0.8.2)
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.5912.230
High resolution limit [Å]2.1902.190
Rmerge0.178
Number of reflections75088
<I/σ(I)>7.8
Completeness [%]95.6
Redundancy6.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP289MES, PEG 20000, PEG 8000, potassium sodium tartrate tetrahydrate

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