4ALB
Structure of Phenolic Acid Decarboxylase from Bacillus subtilis: Tyr19Ala mutant in complex with coumaric acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 120 |
Detector technology | CCD |
Collection date | 2010-10-23 |
Detector | ADSC CCD |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 107.210, 107.210, 92.800 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 92.850 - 3.030 |
R-factor | 0.20436 |
Rwork | 0.202 |
R-free | 0.26320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB MODEL 2P8G |
RMSD bond length | 0.011 |
RMSD bond angle | 1.440 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0119) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.600 | 3.100 |
High resolution limit [Å] | 3.020 | 3.020 |
Rmerge | 0.110 | 0.860 |
Number of reflections | 12362 | |
<I/σ(I)> | 21.4 | 3.3 |
Completeness [%] | 99.5 | 98.6 |
Redundancy | 10.8 | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 9 | 0.2 M KSCN, 17% (W/V) PEG 1000, 17% (W/V) PEG 8000, IN 0.1 M TRIS/HCL BUFFER AT PH 9. 15 MM COUMARIC ACID. PROTEIN AT 20 MG PER ML |