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 |