5NYC
A C145A mutant of Nesterenkonia AN1 amidase bound to propionitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-11-14 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.8856 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 75.469, 115.492, 65.192 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.430 - 1.510 |
R-factor | 0.1454 |
Rwork | 0.144 |
R-free | 0.17100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hkx |
RMSD bond length | 0.027 |
RMSD bond angle | 2.444 |
Data scaling software | SCALA (3.3.15) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.430 | 28.412 | 1.590 |
High resolution limit [Å] | 1.510 | 4.780 | 1.510 |
Rmerge | 0.033 | 0.368 | |
Rmeas | 0.073 | 0.036 | 0.396 |
Rpim | 0.026 | 0.013 | 0.144 |
Total number of observations | 331475 | 10560 | 47287 |
Number of reflections | 44728 | ||
<I/σ(I)> | 18.5 | 43.1 | 5.4 |
Completeness [%] | 99.6 | 98.9 | 99.1 |
Redundancy | 7.4 | 6.9 | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298 | 0.1M HEPES sodium, 2% PEG 400, 2.0 M ammonium sulfate |