3QNL
Crystal structure of PrTX-I complexed to Rosmarinic Acid
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 |
| Collection date | 2009-08-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.45859 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.418, 67.031, 85.498 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.740 - 1.770 |
| R-factor | 0.16132 |
| Rwork | 0.158 |
| R-free | 0.21788 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.002 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 1.860 |
| High resolution limit [Å] | 1.770 | 3.390 | 1.770 |
| Number of reflections | 26992 | ||
| Completeness [%] | 95.1 | 84 | 97.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 291 | 20% PEG 4000, sodium citrate pH 5.6, 20% 2-propanol, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
