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3MXE

Crystal structure of HIV-1 protease inhibitor, KC32 complexed with wild-type protease

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU
Temperature [K]200
Detector technologyIMAGE PLATE
Collection date2007-08-01
DetectorRIGAKU RAXIS IV
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths50.790, 58.245, 62.014
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution39.280 - 1.850
R-factor0.18248
Rwork0.180
R-free0.22327
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1f7a
RMSD bond length0.009
RMSD bond angle1.317
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareAMoRE
Refinement softwareREFMAC (5.3.0037)
Data quality characteristics
 Overall
Low resolution limit [Å]50.000
High resolution limit [Å]1.850
Rmerge0.087
Number of reflections16073
<I/σ(I)>8.9
Completeness [%]98.4
Redundancy6.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.2298126 mM sodium phosphate pH6.2, 63mM sodium citrate, 24%-29% ammonium sulphate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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