3R2J
Crystal Structure of PnC1 from L. infantum in complex with nicotinate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-11 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979138 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 123.386, 123.386, 114.993 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.250 - 2.680 |
| R-factor | 0.21775 |
| Rwork | 0.214 |
| R-free | 0.29789 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3GBC |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.304 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 123.370 | 2.700 |
| High resolution limit [Å] | 2.640 | 2.640 |
| Rmerge | 0.111 | |
| Number of reflections | 28817 | |
| <I/σ(I)> | 96.3 | 18.1 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 4.3 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 0.1M HEPES, 0.7 M NaCitrate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
