4MRI
Human brain aspartoacylase mutant F295S complex with intermediate analog (N-phosphonomethyl-L-aspartate)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-07-29 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97934 |
Spacegroup name | P 42 21 2 |
Unit cell lengths | 146.170, 146.170, 103.134 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.270 - 2.800 |
R-factor | 0.18691 |
Rwork | 0.184 |
R-free | 0.23683 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 2o4h |
RMSD bond length | 0.010 |
RMSD bond angle | 1.390 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CCP4 |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.107 | 0.251 |
Number of reflections | 23349 | |
<I/σ(I)> | 10.8 | 2.4 |
Completeness [%] | 95.0 | 95 |
Redundancy | 3.6 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 14% PEG 3350, 0.05M sodium citrate, 0.3M potassium phosphate (dibasic), 3% ethylene glycol, 0.01M DTT, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |