7V0Z
Factor XIa in Complex with Compound 2a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.825, 59.690, 67.244 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.700 - 1.800 |
R-factor | 0.1784 |
Rwork | 0.176 |
R-free | 0.20240 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sos |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX (1.10) |
Refinement software | PHENIX (1.19.2.4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
Rmerge | 0.097 | 0.047 | 0.707 |
Rmeas | 0.106 | 0.051 | 0.792 |
Rpim | 0.042 | 0.021 | 0.351 |
Total number of observations | 143942 | ||
Number of reflections | 23034 | 1279 | 1122 |
<I/σ(I)> | 6.5 | ||
Completeness [%] | 100.0 | 99.8 | 99.8 |
Redundancy | 6.2 | 5.8 | 5 |
CC(1/2) | 0.997 | 0.700 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |