3S2Z
Crystal structure of the Lactobacillus johnsonii cinnamoyl esterase LJ0536 S106A mutant in complex with caffeic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-01-15 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 72.318, 84.168, 87.604 |
| Unit cell angles | 90.00, 97.56, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.760 |
| R-factor | 0.14596 |
| Rwork | 0.143 |
| R-free | 0.20862 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pf8 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.812 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.780 |
| High resolution limit [Å] | 1.750 | 4.750 | 1.750 |
| Number of reflections | 51428 | ||
| <I/σ(I)> | 21.86 | ||
| Completeness [%] | 99.7 | 99.7 | 97.6 |
| Redundancy | 4.1 | 6.4 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.1 M TRIS, 0.2 M LITHIUM SULPHATE, 30% PEG4K, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
