7FWR
Crystal Structure of human FABP4 in complex with 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol
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 | 2011-10-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.362, 53.617, 75.272 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.690 - 1.120 |
R-factor | 0.1291 |
Rwork | 0.128 |
R-free | 0.15040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.019 |
RMSD bond angle | 2.000 |
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] | 43.670 | 43.690 | 1.150 |
High resolution limit [Å] | 1.120 | 5.020 | 1.120 |
Rmerge | 0.034 | 0.024 | 0.150 |
Rmeas | 0.034 | 0.026 | 0.168 |
Total number of observations | 308627 | ||
Number of reflections | 50480 | 677 | 3359 |
<I/σ(I)> | 25 | 59.82 | 8.49 |
Completeness [%] | 99.0 | 99.4 | 90.5 |
Redundancy | 6.1 | 6.001 | 4.588 |
CC(1/2) | 0.999 | 0.999 | 0.983 |
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 |