7G0M
Crystal Structure of human FABP4 in complex with 2-tert-butylsulfanyl-6-phenyl-1H-1,3,5-triazine-4-thione
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 | 2011-12-11 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700030 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.568, 53.785, 75.376 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.770 - 1.050 |
R-factor | 0.1479 |
Rwork | 0.146 |
R-free | 0.17640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.028 |
RMSD bond angle | 2.535 |
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] | 43.780 | 43.770 | 1.080 |
High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
Rmerge | 0.069 | 0.056 | 1.218 |
Rmeas | 0.077 | 0.062 | 1.326 |
Total number of observations | 407913 | ||
Number of reflections | 62631 | 811 | 4568 |
<I/σ(I)> | 10.87 | 32.07 | 1.57 |
Completeness [%] | 99.9 | 99.3 | 100 |
Redundancy | 6.47 | 6.064 | 6.421 |
CC(1/2) | 0.997 | 0.996 | 0.608 |
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 |