3DPQ
Crystal structure of the substrate binding domain of E. coli DnaK in complex with a long pyrrhocoricin-derived inhibitor peptide (form B)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 293 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 77.712, 91.653, 154.797 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.600 |
| R-factor | 0.257 |
| Rwork | 0.254 |
| R-free | 0.31900 |
| Starting model (for MR) | 3dpo |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.824 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.1) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.893 | 19.890 | 2.060 |
| High resolution limit [Å] | 1.800 | 6.170 | 1.950 |
| Rmerge | 0.076 | 0.035 | 0.342 |
| Total number of observations | 11454 | 53918 | |
| Number of reflections | 27880 | ||
| <I/σ(I)> | 6.7 | 16.7 | 2.1 |
| Completeness [%] | 86.7 | 73.2 | 90.4 |
| Redundancy | 5.4 | 5.9 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 2.4 M ammonium sulfate, 100 mM citric acid , pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
