3QLD
Structure of Probable Mandelate Racemase (AaLAA1DRAFT_2112) from Alicyclobacillus Acidocaldarius
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.698, 82.054, 77.947 |
| Unit cell angles | 90.00, 104.60, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.850 |
| R-factor | 0.1853 |
| Rwork | 0.183 |
| R-free | 0.22490 |
| Structure solution method | SAD |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.921 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHELXD |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.090 | 0.067 | 0.764 |
| Number of reflections | 56819 | ||
| <I/σ(I)> | 12.8 | ||
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 7.5 | 7.2 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 30% PEG 8K, 0.2M Ammonium Sulfate, pH 7.0, Vapor diffusion, Sitting drop, temperature 298K |
