6VLU
Factor XIa in complex with compound 7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-01 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.54182 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.126, 59.886, 68.018 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.000 - 1.600 |
R-factor | 0.2034 |
Rwork | 0.201 |
R-free | 0.24590 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 1.417 |
Data reduction software | XDS |
Data scaling software | d*TREK (9.5L) |
Phasing software | BUSTER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.000 | 44.620 | 1.650 |
High resolution limit [Å] | 1.596 | 3.440 | 1.600 |
Rmerge | 0.078 | 0.055 | 0.387 |
Rmeas | 0.078 | ||
Number of reflections | 20599 | 2359 | 369 |
<I/σ(I)> | 7.2 | 17.7 | 1.6 |
Completeness [%] | 62.8 | 67.9 | 11.5 |
Redundancy | 2.39 | 2.96 | 1.08 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1 M citrate pH 5, 23% PEG4000, seeded. |