4BUZ
SIR2 COMPLEX STRUCTURE MIXTURE OF EX-527 INHIBITOR AND REACTION PRODUCTS OR OF REACTION SUBSTRATES P53 PEPTIDE AND NAD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-09-14 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.750, 59.920, 109.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.320 - 1.900 |
| R-factor | 0.16104 |
| Rwork | 0.159 |
| R-free | 0.19357 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h4f |
| RMSD bond length | 0.020 |
| RMSD bond angle | 2.065 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.470 |
| Number of reflections | 24822 | |
| <I/σ(I)> | 20.7 | 3.5 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 4.4 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 8.5 |
