5NBW
Crystal structure of the Fab fragment 22F12 in complex with 3-hydroxybenzo[a]pyrene
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.150, 81.000, 186.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.100 - 2.400 |
| R-factor | 0.18268 |
| Rwork | 0.180 |
| R-free | 0.22795 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4m1g |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.885 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 61.100 | 2.530 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.119 | 0.604 |
| Number of reflections | 35232 | 5049 |
| <I/σ(I)> | 9.4 | 2.6 |
| Completeness [%] | 99.8 | 99.3 |
| Redundancy | 4.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 2.2 M Na-malonate |
