4NMF
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA inactivated by N-propargylglycine and complexed with menadione bisulfite
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979100 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 95.594, 151.741, 176.606 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.596 - 1.950 |
| R-factor | 0.1741 |
| Rwork | 0.173 |
| R-free | 0.20260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4nmc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.063 |
| Data reduction software | XDS |
| Data scaling software | SCALA (0.1.29) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.600 | 47.600 | 1.980 |
| High resolution limit [Å] | 1.950 | 10.680 | 1.950 |
| Rmerge | 0.092 | 0.017 | 0.858 |
| Rmeas | 0.106 | 0.020 | 0.997 |
| Rpim | 0.053 | 0.010 | 0.498 |
| Total number of observations | 691229 | 4690 | 33466 |
| Number of reflections | 183582 | ||
| <I/σ(I)> | 11.9 | 43.3 | 1.8 |
| Completeness [%] | 98.5 | 96.1 | 97.7 |
| Redundancy | 3.8 | 3.8 | 3.8 |
| CC(1/2) | 0.997 | 0.999 | 0.659 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 25-33% PEG550 MME, 0.05-0.2 M Bis-Tris, pH 6.4-6.5, 0.05 mM calcium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
