1AY6
THROMBIN INHIBITOR FROM THEONALLA, CYCLOTHEANAMIDE-BASED MACROCYCLIC TRIPEPTIDE MOTIF
Experimental procedure
Temperature [K] | 300 |
Detector technology | IMAGE PLATE |
Collection date | 1993-08-15 |
Detector | RIGAKU |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 71.080, 72.140, 72.820 |
Unit cell angles | 90.00, 100.80, 90.00 |
Refinement procedure
Resolution | 7.000 - 1.800 |
Rwork | 0.166 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tmb |
RMSD bond length | 0.018 |
RMSD bond angle | 0.025 |
Data reduction software | R-AXIS (II) |
Data scaling software | R-AXIS (II) |
Phasing software | X-PLOR |
Refinement software | PROLSQ |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 2.000 | |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.045 | 0.060 |
Number of reflections | 25408 | |
<I/σ(I)> | 14 | 2.5 |
Completeness [%] | 74.0 | 65 |
Redundancy | 2.5 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.3 * | Skrzypczak, J., (1991) J. Mol. Biol., 221, 1379. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 3.0-3.7 (mg/ml) | |
2 | 1 | drop | sodium phosphate | 0.05 (M) | |
3 | 1 | drop | 0.375 (M) | ||
4 | 1 | drop | 0.5 (mM) | ||
5 | 1 | reservoir | sodium phosphate | 0.1 (M) | |
6 | 1 | reservoir | 1-2 (mM) | ||
7 | 1 | reservoir | PEG8000 | 25-30 (%(v/v)) |