4XBT
Crystal Structure of the L74F/M78F/L103V/L114V/I116V/F139V/L147V mutant of LEH complexed with (S,S)-cyclohexanediol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-12-07 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.743, 66.455, 91.549 |
Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
Resolution | 33.681 - 1.700 |
R-factor | 0.1584 |
Rwork | 0.156 |
R-free | 0.19540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1nu3 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.214 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
High resolution limit [Å] | 1.700 | 3.660 | 1.700 |
Rmerge | 0.074 | 0.040 | 0.557 |
Rmeas | 0.084 | 0.045 | 0.631 |
Rpim | 0.039 | 0.020 | 0.292 |
Total number of observations | 285740 | ||
Number of reflections | 64002 | ||
<I/σ(I)> | 12.1 | ||
Completeness [%] | 97.3 | 99.6 | 95.5 |
Redundancy | 4.5 | 4.6 | 4.4 |
CC(1/2) | 0.998 | 0.803 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 1.4 M citrate sodium |