7V11
Factor XIa in Complex with Compound 2e
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-31 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9998 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.615, 59.614, 66.857 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.658 - 1.472 |
R-factor | 0.1574 |
Rwork | 0.155 |
R-free | 0.17510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sos |
RMSD bond length | 0.018 |
RMSD bond angle | 1.570 |
Data reduction software | XDS (1_10_2014) |
Data scaling software | XSCALE (1_10_2014) |
Phasing software | PHENIX (1.10) |
Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.658 | 35.658 | 1.520 |
High resolution limit [Å] | 1.472 | 6.610 | 1.472 |
Rmerge | 0.058 | 0.024 | 0.923 |
Rmeas | 0.063 | 0.027 | 1.004 |
Number of reflections | 39335 | 509 | 2829 |
<I/σ(I)> | 17.18 | 48.81 | 1.98 |
Completeness [%] | 98.5 | 97.9 | 97.4 |
Redundancy | 6.449 | 6.147 | 6.421 |
CC(1/2) | 0.999 | 1.000 | 0.697 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 24% PEG 4000, 100mM Na Citrate pH 5.0 |