3RU4
Crystal structure of the Bowman-Birk serine protease inhibitor BTCI in complex with trypsin and chymotrypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.4270 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.477, 54.571, 69.286 |
| Unit cell angles | 67.28, 71.04, 73.55 |
Refinement procedure
| Resolution | 62.020 - 1.680 |
| R-factor | 0.15901 |
| Rwork | 0.157 |
| R-free | 0.19249 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ENTRIES 2G81 AND 4CHA |
| RMSD bond length | 0.021 |
| RMSD bond angle | 2.240 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.020 | 1.740 |
| High resolution limit [Å] | 1.675 | 1.675 |
| Rmerge | 0.099 | 0.370 |
| Number of reflections | 57400 | |
| <I/σ(I)> | 11.87 | 1.28 |
| Completeness [%] | 80.6 | 27.2 |
| Redundancy | 2 | 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 294 | 0.1 M HEPES pH 7.5, 10%(w/v) polyethylene glycol (PEG) 6000, 5%(v/v) 2-methyl-2,4-pentanediol (MPD), VAPOR DIFFUSION, SITTING DROP, temperature 294K |
