4NFF
Human kallikrein-related peptidase 2 in complex with PPACK
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, Hamburg |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97004 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 60.100, 60.740, 66.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.270 - 1.900 |
| R-factor | 0.1991 |
| Rwork | 0.197 |
| R-free | 0.23230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.770 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.940 | 30.370 | 2.000 |
| High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
| Rmerge | 0.046 | 0.585 | |
| Rmeas | 0.049 | 0.666 | |
| Rpim | 0.018 | 0.306 | |
| Total number of observations | 5138 | 10451 | |
| Number of reflections | 19421 | ||
| <I/σ(I)> | 10 | 24.1 | 2.3 |
| Completeness [%] | 97.9 | 99 | 92.4 |
| Redundancy | 6.3 | 7.3 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 800mM ammonium sulfate, 100mM bicine, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
