7FWW
Crystal Structure of human FABP4 in complex with (3-bromophenyl)-[(2Z)-2-phenylimino-1,3-thiazepan-3-yl]methanone
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 | 2012-02-05 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700030 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.504, 53.841, 75.144 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.580 - 1.050 |
R-factor | 0.1369 |
Rwork | 0.135 |
R-free | 0.16440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.021 |
RMSD bond angle | 2.158 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0018) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.570 | 37.580 | 1.080 |
High resolution limit [Å] | 1.050 | 4.700 | 1.050 |
Rmerge | 0.051 | 0.027 | 1.122 |
Rmeas | 0.056 | 0.029 | 1.217 |
Total number of observations | 406491 | ||
Number of reflections | 62379 | 811 | 4527 |
<I/σ(I)> | 14.55 | 56.36 | 1.67 |
Completeness [%] | 99.9 | 99.8 | 99.8 |
Redundancy | 6.55 | 6.111 | 6.66 |
CC(1/2) | 0.999 | 0.999 | 0.662 |
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 |