4DA7
Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with aciclovir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE W01B-MX2 |
| Synchrotron site | LNLS |
| Beamline | W01B-MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 135.050, 135.050, 57.875 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.140 - 2.050 |
| R-factor | 0.1942 |
| Rwork | 0.192 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.536 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 4.420 | 2.050 |
| Rmerge | 0.081 | 0.034 | 0.491 |
| Number of reflections | 19958 | ||
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 99.5 | 98.9 | 98.7 |
| Redundancy | 5.7 | 5.4 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.6 | 291 | 0.1 M sodium acetate, 3.2 M sodium chloride, 5%(v/v) glycerol, pH 4.6, vapor diffusion, temperature 291K |
