4KEL
Atomic resolution crystal structure of Kallikrein-Related Peptidase 4 complexed with a modified SFTI inhibitor FCQR(N)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-05-16 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.95369 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 39.844, 63.331, 41.191 |
Unit cell angles | 90.00, 115.58, 90.00 |
Refinement procedure
Resolution | 37.154 - 1.148 |
R-factor | 0.1379 |
Rwork | 0.137 |
R-free | 0.16340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2bdg |
RMSD bond length | 0.006 |
RMSD bond angle | 1.183 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 63.370 | 63.370 | 1.210 |
High resolution limit [Å] | 1.148 | 3.640 | 1.150 |
Rmerge | 0.080 | 0.058 | 0.369 |
Number of reflections | 64890 | ||
<I/σ(I)> | 10.8 | 28.7 | 4.3 |
Completeness [%] | 99.0 | 99.3 | 98.1 |
Redundancy | 4.1 | 5.9 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.1M lithium sulfate, 0.1M sodium acetate, 30% PEG 8000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |