4NSG
Carboplatin binding to HEWL in NaBr crystallisation conditions studied at an X-ray wavelength of 1.5418A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR-H |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-02 |
Detector | APEX II CCD |
Wavelength(s) | 1.5418 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.377, 78.377, 37.213 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.420 - 2.000 |
R-factor | 0.22121 |
Rwork | 0.219 |
R-free | 0.27085 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w1y |
RMSD bond length | 0.003 |
RMSD bond angle | 0.685 |
Data reduction software | SAINT |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.420 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.224 | 0.619 |
Number of reflections | 7675 | |
<I/σ(I)> | 10.8 | 1.3 |
Completeness [%] | 94.6 | 85.9 |
Redundancy | 18.1 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Batch | 4.7 | 294 | 20mg HEWL co-crystallised with 1.4mg carboplatin with 75 l DMSO, 462.5 l 0.1M NaAc and 462.5 l 1M NaBr solution., pH 4.7, Batch, temperature 294K |