6T7H
Crystal structure of Thrombin in complex with macrocycle N14-PR4-A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-07-04 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.664, 101.343, 119.129 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.960 - 2.320 |
R-factor | 0.1962 |
Rwork | 0.194 |
R-free | 0.23920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6gwe |
RMSD bond length | 0.012 |
RMSD bond angle | 1.917 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.960 | 2.410 |
High resolution limit [Å] | 2.320 | 2.320 |
Rmerge | 0.078 | 0.844 |
Number of reflections | 34348 | 3248 |
<I/σ(I)> | 22.7 | |
Completeness [%] | 99.7 | 97.2 |
Redundancy | 13.6 | 13.7 |
CC(1/2) | 1.000 | 0.906 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18 % w/v PEG 4000 0.1 M Tris pH 9.0 0.3 M Sodium acetate trihydrate 20 % v/v Ethylene glycol |