6RWQ
Engineered beta-lactoglobulin: variant F105L in complex with myristic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | Agilent SuperNova |
Temperature [K] | 120 |
Detector technology | CCD |
Collection date | 2014-10-16 |
Detector | AGILENT ATLAS CCD |
Wavelength(s) | 1.54 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 53.071, 53.071, 112.126 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 14.180 - 2.050 |
R-factor | 0.1974 |
Rwork | 0.191 |
R-free | 0.25530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1bsy |
RMSD bond length | 0.010 |
RMSD bond angle | 1.358 |
Data reduction software | CrysalisPro |
Data scaling software | Aimless (0.3.11) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 14.180 | 14.180 | 2.110 |
High resolution limit [Å] | 2.050 | 8.450 | 2.050 |
Rmerge | 0.084 | 0.113 | 0.215 |
Rmeas | 0.101 | 0.145 | 0.288 |
Rpim | 0.055 | 0.088 | 0.190 |
Total number of observations | 31794 | 361 | 2099 |
Number of reflections | 11972 | 155 | 1029 |
<I/σ(I)> | 6.6 | 12.8 | 2.2 |
Completeness [%] | 99.5 | 75.6 | 99.6 |
Redundancy | 2.7 | 2.3 | 2 |
CC(1/2) | 0.990 | 0.895 | 0.905 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 3.00 M (NH4)2SO4 in 0.1 M Tris-HCl pH 8.0 |