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2ZF0

Exploring Thrombin S1 Pocket

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsEMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron siteEMBL/DESY, HAMBURG
BeamlineX13
Temperature [K]110
Detector technologyCCD
Collection date2006-01-01
DetectorMAR CCD 165 mm
Wavelength(s)0.80150
Spacegroup nameC 1 2 1
Unit cell lengths70.000, 70.300, 72.500
Unit cell angles90.00, 101.10, 90.00
Refinement procedure
Resolution10.000 - 2.200
R-factor0.1702
Rwork0.170
R-free0.26690
Structure solution methodAB INITIO PHASING
Starting model (for MR)1h8d
RMSD bond length0.005
RMSD bond angle0.021
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwareSHELX
Refinement softwareSHELXL-97
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.250
High resolution limit [Å]2.2002.200
Number of reflections16506
<I/σ(I)>18.76.06
Completeness [%]91.269.1
Redundancy2.92.5
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.5277Phosphate Buffer, Sodium Chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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