4EPK
Evidence for a Dual Role of an Active Site Histidine in alpha-Amino-beta-Carboxymuconate-epsilon-Semialdehyde Decarboxylase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-03-31 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 91.504, 91.504, 170.123 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.352 - 2.601 |
R-factor | 0.2115 |
Rwork | 0.208 |
R-free | 0.28130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2hbv |
RMSD bond length | 0.009 |
RMSD bond angle | 1.204 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | PHENIX ((phenix.refine: 1.7.3_928)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.640 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.077 | 0.656 |
Number of reflections | 22921 | |
<I/σ(I)> | 63.1 | 1.88 |
Completeness [%] | 98.4 | 68.7 |
Redundancy | 18.6 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.75 | 298 | 15% PEG 5000, 0.1M Tris, 0.2M magnesium chloride, pH 8.75, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |