6JSU
Structure of Geobacillus kaustophilus lactonase, Y99C/D266N double mutant
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-12-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.600, 157.487, 50.618 |
Unit cell angles | 90.00, 117.06, 90.00 |
Refinement procedure
Resolution | 19.873 - 1.800 |
R-factor | 0.1612 |
Rwork | 0.160 |
R-free | 0.18990 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4h9u |
RMSD bond length | 0.012 |
RMSD bond angle | 0.830 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.7.17) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.078 | 45.078 | 1.900 |
High resolution limit [Å] | 1.800 | 5.350 | 1.800 |
Rmerge | 0.045 | 0.030 | 0.272 |
Rmeas | 0.053 | 0.035 | 0.321 |
Total number of observations | 421538 | ||
Number of reflections | 61214 | 4567 | 18855 |
<I/σ(I)> | 16.01 | 36.53 | 3.49 |
Completeness [%] | 98.0 | 97.4 | 94.6 |
Redundancy | 3.505 | 3.533 | 3.495 |
CC(1/2) | 0.998 | 0.998 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 17.00% w/v PEG 20000, 0.10 M TRIS-HCl, pH 8.5, 0.10 M MgCl2 |