7NE2
Crystal structure of class I SFP aldolase YihT from Salmonella enterica with SFP/ DHAP (Schiff base complex with active site Lys193)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 |
| Unit cell lengths | 48.774, 82.705, 85.203 |
| Unit cell angles | 65.59, 87.73, 78.21 |
Refinement procedure
| Resolution | 42.480 - 1.500 |
| R-factor | 0.1698 |
| Rwork | 0.169 |
| R-free | 0.19410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7ag7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.710 |
| Data reduction software | xia2 |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.500 | 42.450 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.041 | 0.022 | 0.868 |
| Rmeas | 0.049 | 0.027 | 1.014 |
| Rpim | 0.025 | 0.014 | 0.521 |
| Total number of observations | 4000 | 33438 | |
| Number of reflections | 183409 | 1106 | 8927 |
| <I/σ(I)> | 12.8 | 47.1 | 1.5 |
| Completeness [%] | 96.6 | 96.3 | 94.5 |
| Redundancy | 3.6 | 3.6 | 3.7 |
| CC(1/2) | 0.999 | 0.997 | 0.750 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 30% Jeffamine M-600 v/v pH 7 and 0.1 M HEPES buffer pH 7 |
