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4GCD

Room temperature X-ray diffraction study of a 6-fold molar excess of a cisplatin/carboplatin mixture binding to HEWL, Dataset 2

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsBRUKER AXS MICROSTAR-H
Temperature [K]300
Detector technologyCCD
Collection date2012-05-25
DetectorAPEX II CCD
Wavelength(s)1.5418
Spacegroup nameP 43 21 2
Unit cell lengths79.863, 79.863, 37.802
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution35.740 - 2.800
R-factor0.17845
Rwork0.175
R-free0.24007
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2w1y
RMSD bond length0.011
RMSD bond angle1.585
Data reduction softwareAPEX
Phasing softwarePHASER (MR)
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]35.7402.870
High resolution limit [Å]2.8002.800
Rmerge0.2890.575
Number of reflections3141
<I/σ(I)>10.84.5
Completeness [%]100.0100
Redundancy23.625.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
14.727749 mg HEWL (3.2 mM), 3 mg cisplatin (10 mM), 3.7 mg carboplatin (10 mM) in 0.04 M sodium acetate buffer (462.5 uL) + 10% sodium chloride precipitant (462.5 uL) + 1 mM DMSO (75 uL), pH 4.7, BATCH, temperature 277K

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