4X97
Crystal structure of Lysosomal Phospholipase A2 in complex with methyl arachidonyl fluorophosphonate (MAFP)
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) | 0.97857 |
Spacegroup name | P 1 |
Unit cell lengths | 69.147, 85.495, 88.852 |
Unit cell angles | 88.85, 70.87, 79.74 |
Refinement procedure
Resolution | 30.000 - 2.650 |
R-factor | 0.1813 |
Rwork | 0.179 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x90 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.788 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 2.700 |
High resolution limit [Å] | 2.650 | 7.160 | 2.650 |
Rmerge | 0.089 | 0.036 | 0.573 |
Rmeas | 0.125 | 0.051 | 0.810 |
Rpim | 0.089 | 0.036 | 0.573 |
Total number of observations | 101664 | ||
Number of reflections | 52162 | ||
<I/σ(I)> | 6.4 | ||
Completeness [%] | 93.2 | 96.4 | 4 |
Redundancy | 1.9 | 1.9 | 1.2 |
CC(1/2) | 0.993 | 0.222 |
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 |