3OJI
X-ray crystal structure of the Py13 -pyrabactin complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BSRF BEAMLINE 3W1A |
| Synchrotron site | BSRF |
| Beamline | 3W1A |
| Temperature [K] | 130 |
| Detector technology | CCD |
| Collection date | 2010-07-29 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.632, 67.538, 109.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.280 - 1.840 |
| R-factor | 0.20076 |
| Rwork | 0.199 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3klx |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.066 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Number of reflections | 32704 | |
| <I/σ(I)> | 2.96 | |
| Completeness [%] | 91.6 | 68.1 |
| Redundancy | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.7M (NH4)2SO4, 100mM cacodylate, 200mM NaCl, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
