7G1D
Crystal Structure of human FABP4 in complex with 5-ethyl-6-(3-methoxyphenyl)-3-methyl-2-sulfanylidene-1H-pyrimidin-4-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 | 32.555, 53.760, 75.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.530 - 1.120 |
R-factor | 0.1532 |
Rwork | 0.151 |
R-free | 0.18740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.023 |
RMSD bond angle | 2.309 |
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] | 37.540 | 37.530 | 1.150 |
High resolution limit [Å] | 1.120 | 5.010 | 1.120 |
Rmerge | 0.074 | 0.048 | 0.715 |
Rmeas | 0.076 | 0.052 | 0.803 |
Total number of observations | 311103 | ||
Number of reflections | 50371 | 681 | 3097 |
<I/σ(I)> | 11.58 | 27.95 | 2.78 |
Completeness [%] | 97.7 | 99.4 | 83.4 |
Redundancy | 6.08 | 6.239 | 4.798 |
CC(1/2) | 0.997 | 0.993 | 0.786 |
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 |