3CL8
Crystal structure of Puue Allantoinase complexed with ACA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-11 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.934 |
| Spacegroup name | P 4 |
| Unit cell lengths | 97.723, 97.723, 61.318 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.100 - 2.250 |
| R-factor | 0.20784 |
| Rwork | 0.207 |
| R-free | 0.22967 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cl6 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.561 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.200 | 2.370 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.151 | 0.357 |
| Number of reflections | 24175 | |
| <I/σ(I)> | 9 | 2.8 |
| Completeness [%] | 87.2 | 83.6 |
| Redundancy | 3.6 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 298 | 0.2M (NH4)2SO4, 0.1M NaCacodylate, pH 6.5, 30% PEG 8000, VAPOR DIFFUSION, temperature 298K |
