6YCG
Structure the bromelain protease from Ananas comosus in complex with the TLCK inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-12-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.240, 137.230, 82.600 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.620 - 1.450 |
| R-factor | 0.1166 |
| Rwork | 0.115 |
| R-free | 0.15480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yce |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.935 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.700 | 45.700 | 1.480 |
| High resolution limit [Å] | 1.440 | 6.460 | 1.440 |
| Rmerge | 0.045 | 0.023 | 0.792 |
| Rmeas | 0.047 | 0.024 | 0.836 |
| Rpim | 0.013 | 0.007 | 0.261 |
| Total number of observations | 1186942 | 13542 | 61677 |
| Number of reflections | 93157 | 1156 | 6453 |
| <I/σ(I)> | 27.3 | 74.3 | 2.4 |
| Completeness [%] | 99.6 | 99.6 | 94.2 |
| Redundancy | 12.7 | 11.7 | 9.6 |
| CC(1/2) | 1.000 | 1.000 | 0.886 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 20% PEG 4000, 20% 2-propanol, 0.1 M citrate pH 6 |
