5BKE
Crystal structure of AAD-2 in complex with Mn(II) and N-oxalylglycine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-25 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9787 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 266.432, 55.494, 183.663 |
| Unit cell angles | 90.00, 118.97, 90.00 |
Refinement procedure
| Resolution | 25.000 - 2.150 |
| R-factor | 0.19064 |
| Rwork | 0.188 |
| R-free | 0.23316 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gqw |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.290 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Number of reflections | 127502 | 5910 |
| <I/σ(I)> | 16.1 | |
| Completeness [%] | 99.0 | 92.6 |
| Redundancy | 4.6 | |
| CC(1/2) | 0.742 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 289 | 22% PEG 4000 40 mM LiSO4 0.1 M MES pH 6.0 10 mg/mL AAD-2 Cryo: 15% ethylene glycol |
