4E05
Anophelin from the malaria vector inhibits thrombin through a novel reverse-binding mechanism
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-10-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9792 |
Spacegroup name | P 31 1 2 |
Unit cell lengths | 120.180, 120.180, 77.810 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 32.658 - 2.304 |
R-factor | 0.1709 |
Rwork | 0.169 |
R-free | 0.20140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3u69 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.059 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.2_869) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 104.079 | 62.320 | 2.430 |
High resolution limit [Å] | 2.304 | 7.290 | 2.304 |
Rmerge | 0.039 | 0.683 | |
Total number of observations | 5345 | 16797 | |
Number of reflections | 28423 | ||
<I/σ(I)> | 16.6 | 14.1 | 1.1 |
Completeness [%] | 99.8 | 98.8 | 99 |
Redundancy | 5.8 | 5.7 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 100 mM HEPES, pH 7.5, 1.4 M tri-sodium citrate, VAPOR DIFFUSION, SITTING DROP, temperature 293K |