4HUA
E. coli thioredoxin variant with (4R)-FluoroPro76 as single proline residue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-06-18 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 88.360, 48.690, 31.490 |
| Unit cell angles | 90.00, 101.98, 90.00 |
Refinement procedure
| Resolution | 43.217 - 1.100 |
| R-factor | 0.1596 |
| Rwork | 0.159 |
| R-free | 0.17190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4hu7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.062 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 1.100 | ||
| High resolution limit [Å] | 1.000 | 40.000 | 1.000 |
| Rmerge | 0.079 | 0.028 | 0.911 |
| Number of reflections | 101582 | 3 | 4744 |
| <I/σ(I)> | 11.45 | 58.2 | 1.02 |
| Completeness [%] | 73.1 | 100 | 13.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277.15 | 20 mM acetic acid-NaOH pH 4.5, 2 mM CuCl2, 35 % (v/v) MPD, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K |
