4NMC
Crystal structure of oxidized proline utilization A (PutA) from Geobacter sulfurreducens PCA complexed with Zwittergent 3-12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-07 |
Detector | NOIR-1 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 94.078, 157.207, 190.762 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.039 - 1.901 |
R-factor | 0.1816 |
Rwork | 0.180 |
R-free | 0.21340 |
Structure solution method | SAD |
RMSD bond length | 0.008 |
RMSD bond angle | 1.042 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHENIX |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.039 | 47.039 | 2.000 |
High resolution limit [Å] | 1.891 | 6.010 | 1.900 |
Rmerge | 0.035 | 0.683 | |
Rmeas | 0.109 | 0.039 | 0.777 |
Rpim | 0.046 | 0.016 | 0.366 |
Total number of observations | 1166275 | 39177 | 134350 |
Number of reflections | 220275 | ||
<I/σ(I)> | 10.4 | 27.4 | 2 |
Completeness [%] | 99.4 | 99.3 | 96.9 |
Redundancy | 5.3 | 5.3 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 298 | 0.10-0.25 M potassium sodium tartrate, 20-25% w/v PEG3350, MICROBATCH, temperature 298K |