6S6E
Crystal structure of the engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.86099 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.714, 84.169, 160.215 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.094 - 2.001 |
R-factor | 0.1718 |
Rwork | 0.170 |
R-free | 0.21380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6g75 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.2) |
Phasing software | PHASER (2.8.0) |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.094 | 45.090 | 2.050 |
High resolution limit [Å] | 2.000 | 8.950 | 2.000 |
Rmerge | 0.079 | 0.037 | 0.707 |
Rmeas | 0.085 | 0.040 | 0.754 |
Rpim | 0.029 | 0.014 | 0.257 |
Total number of observations | 4304 | 25352 | |
Number of reflections | 41733 | 555 | 3014 |
<I/σ(I)> | 15.3 | 41.7 | 2.7 |
Completeness [%] | 99.8 | 99.5 | 98.5 |
Redundancy | 8.7 | 7.8 | 8.4 |
CC(1/2) | 0.999 | 0.999 | 0.953 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293.15 | PEG 500MME, PEG 20000, sodium nitrate, sodium phosphate dibasic, ammonium sulphate |