7G0U
Crystal Structure of human FABP4 in complex with 5-[(3-chlorophenyl)methyl]-6-hydroxy-1-methyl-4-morpholin-4-ylpyrimidin-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-12-08 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000020 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.565, 53.817, 74.965 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.730 - 1.120 |
R-factor | 0.133 |
Rwork | 0.131 |
R-free | 0.16340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.026 |
RMSD bond angle | 2.377 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0119) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.720 | 43.730 | 1.150 |
High resolution limit [Å] | 1.120 | 5.010 | 1.120 |
Rmerge | 0.036 | 0.026 | 0.308 |
Rmeas | 0.038 | 0.029 | 0.344 |
Total number of observations | 309583 | ||
Number of reflections | 50593 | 678 | 3230 |
<I/σ(I)> | 20.86 | 57.08 | 4.6 |
Completeness [%] | 98.4 | 99.1 | 86.9 |
Redundancy | 6.07 | 6.177 | 4.706 |
CC(1/2) | 0.999 | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368 |