7QIQ
CRYSTAL STRUCTURE OF THE P1 aminobutanoic acid (ABU) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 61 |
Unit cell lengths | 100.435, 100.435, 206.331 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.880 - 1.850 |
R-factor | 0.1615 |
Rwork | 0.161 |
R-free | 0.18770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t8n |
RMSD bond length | 0.014 |
RMSD bond angle | 1.136 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.960 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmeas | 0.135 | 2.160 |
Number of reflections | 100371 | 15880 |
<I/σ(I)> | 12.95 | 1.03 |
Completeness [%] | 99.6 | 97.7 |
Redundancy | 11.7 | 11.7 |
CC(1/2) | 0.990 | 0.671 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 1.8 M ammonium sulfate and 0.1 M MES/NaOH (pH 6.5). |