4X91
Crystal structure of Lysosomal Phospholipase A2 in complex with Isopropyl dodec-11-enylfluorophosphonate (IDFP)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-28 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97933 |
Spacegroup name | P 1 |
Unit cell lengths | 62.830, 90.172, 99.345 |
Unit cell angles | 79.08, 88.88, 89.11 |
Refinement procedure
Resolution | 28.960 - 2.300 |
R-factor | 0.1849 |
Rwork | 0.183 |
R-free | 0.21360 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x90 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.520 |
Data reduction software | XDS |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.340 |
High resolution limit [Å] | 2.280 | 6.230 | 2.300 |
Rmerge | 0.080 | 0.028 | 0.511 |
Rmeas | 0.113 | 0.040 | 0.723 |
Rpim | 0.080 | 0.028 | 0.511 |
Number of reflections | 95158 | 4718 | 4782 |
<I/σ(I)> | 6.9 | ||
Completeness [%] | 98.2 | 97.7 | 97.4 |
Redundancy | 2 | 1.9 | 2 |
CC(1/2) | 0.996 | 0.652 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 100 mM HEPES pH 7.5, 3.5% PEG 8000, 28% MPD, 300 mM (NH4)2HPO4 |