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3QG2

Plasmodium falciparum DHFR-TS qradruple mutant (N51I+C59R+S108N+I164L, V1/S) pyrimethamine complex

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsENRAF-NONIUS FR591
Temperature [K]100
Detector technologyCCD
Collection date2003-09-11
DetectorNonius Kappa CCD
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths56.486, 155.272, 164.995
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.390 - 2.300
Rwork0.198
R-free0.23300
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1j3j
RMSD bond length0.006
RMSD bond angle1.400
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareAMoRE
Refinement softwareCNS (1.2)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.280
High resolution limit [Å]2.2004.7402.200
Rmerge0.0880.0590.542
Number of reflections74012
<I/σ(I)>14
Completeness [%]99.110091.6
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1MICROBATCH4.62970.1mM sodium acetate, 25% (w/v) PEG 4000, 0.2M ammonium acetate, pH 4.6, microbatch, temperature 297K

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