7FXV
Crystal Structure of human FABP4 in complex with 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione
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 | 32.532, 53.809, 74.951 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.710 - 0.880 |
R-factor | 0.1424 |
Rwork | 0.141 |
R-free | 0.16580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.024 |
RMSD bond angle | 2.351 |
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] | 43.710 | 43.710 | 0.900 |
High resolution limit [Å] | 0.890 | 3.940 | 0.880 |
Rmerge | 0.039 | 0.023 | 1.504 |
Rmeas | 0.042 | 0.025 | 1.631 |
Total number of observations | 679894 | ||
Number of reflections | 100128 | 1328 | 7278 |
<I/σ(I)> | 16.8 | 68.25 | 1.19 |
Completeness [%] | 98.6 | 98.8 | 94.8 |
Redundancy | 6.48 | 6.232 | 6.498 |
CC(1/2) | 1.000 | 0.999 | 0.512 |
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 |