2Y7Z
Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2004-11-19 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.810, 72.096, 78.526 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.840 |
R-factor | 0.19819 |
Rwork | 0.196 |
R-free | 0.24568 |
Structure solution method | OTHER |
Starting model (for MR) | NONE |
RMSD bond length | 0.010 |
RMSD bond angle | 1.383 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.880 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.150 | 0.580 |
Number of reflections | 23894 | |
<I/σ(I)> | 10.9 | 1.76 |
Completeness [%] | 83.9 | 88.4 |
Redundancy | 4.8 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 5.75 | CRYSTALLISATION WAS CARRIED OUT USING VAPOUR DIFFUSION IN 2UL DROPS CONTAINING A 1:1 MIXTURE OF PROTEIN AND WELL SOLUTION. WELL SOLUTION CONTAINED 16-20% PEG6K, 50MM MES-NAOH (PH 5.5-6), 5MM CACL2 AND 50MM NACL. |