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 |