6YCF
Structure the bromelain protease from Ananas comosus in complex with the E64 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 | 90.330, 140.470, 84.190 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.570 - 1.850 |
| R-factor | 0.1715 |
| Rwork | 0.170 |
| R-free | 0.20720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yce |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.660 |
| 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] | 45.360 | 45.360 | 1.880 |
| High resolution limit [Å] | 1.830 | 8.180 | 1.830 |
| Rmerge | 0.103 | 0.034 | 2.002 |
| Rmeas | 0.107 | 0.036 | 2.110 |
| Rpim | 0.030 | 0.010 | 0.629 |
| Total number of observations | 587741 | 7171 | 25370 |
| Number of reflections | 47074 | 609 | 2701 |
| <I/σ(I)> | 14.6 | 47.9 | 0.9 |
| Completeness [%] | 98.2 | 99.4 | 77.6 |
| Redundancy | 12.5 | 11.8 | 9.4 |
| CC(1/2) | 0.999 | 0.999 | 0.561 |
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 |
