3HLX
Crystal Structure of PqqC Active Site Mutant Y175F in Complex with PQQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-05-07 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.934 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.607, 116.775, 68.279 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.700 - 1.300 |
R-factor | 0.165 |
Rwork | 0.164 |
R-free | 0.19800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1otv |
RMSD bond length | 0.020 |
RMSD bond angle | 1.708 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.1) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.700 | 37.700 | 1.370 |
High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
Rmerge | 0.188 | 0.144 | 0.855 |
Total number of observations | 802891 | 29426 | 41217 |
Number of reflections | 124411 | ||
<I/σ(I)> | 10.5 | 26.1 | 1.3 |
Completeness [%] | 88.4 | 98.6 | 53.1 |
Redundancy | 6.5 | 6.3 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2M Ammonium sulfate, 0.1M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3350, vapor diffusion, sitting drop, temperature 293K |