5Z5M
Crystal structure of (S)-allantoin synthase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-09 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.550, 99.920, 90.180 |
| Unit cell angles | 90.00, 109.35, 90.00 |
Refinement procedure
| Resolution | 30.924 - 1.850 |
| R-factor | 0.2008 |
| Rwork | 0.199 |
| R-free | 0.23740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4q14 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.870 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.590 | 52.590 | 1.880 |
| High resolution limit [Å] | 1.850 | 10.130 | 1.850 |
| Rmerge | 0.150 | 0.080 | 1.190 |
| Rmeas | 0.179 | 0.100 | 1.423 |
| Rpim | 0.096 | 0.060 | 0.771 |
| Total number of observations | 314435 | 1020 | 15345 |
| Number of reflections | 93050 | 438 | 4635 |
| <I/σ(I)> | 5.9 | 9.9 | 1.1 |
| Completeness [%] | 99.6 | 72.1 | 99.9 |
| Redundancy | 3.4 | 2.3 | 3.3 |
| CC(1/2) | 0.983 | 0.976 | 0.486 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.2 M MgCl2, 0.1 M HEPES (pH 7.0), 20 % (w/v) PEG 6000 |
