7G1L
Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-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 | 2011-12-11 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.700030 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.478, 53.852, 75.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.610 - 0.980 |
R-factor | 0.1468 |
Rwork | 0.145 |
R-free | 0.17490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.023 |
RMSD bond angle | 2.353 |
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] | 37.610 | 37.610 | 1.010 |
High resolution limit [Å] | 0.980 | 4.380 | 0.980 |
Rmerge | 0.047 | 0.018 | 1.178 |
Rmeas | 0.048 | 0.020 | 1.277 |
Total number of observations | 497491 | ||
Number of reflections | 75611 | 994 | 5560 |
<I/σ(I)> | 14.67 | 68.71 | 1.55 |
Completeness [%] | 98.7 | 99.4 | 99.9 |
Redundancy | 6.37 | 6.315 | 6.689 |
CC(1/2) | 1.000 | 1.000 | 0.605 |
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 |