4NMA
Crystal structure of proline utilization A (PutA) from Geobacter sulfurreducens PCA in complex with L-tetrahydro-2-furoic acid
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-11-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979180 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 95.619, 151.743, 176.205 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.141 - 2.101 |
R-factor | 0.1749 |
Rwork | 0.173 |
R-free | 0.21350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nmc |
RMSD bond length | 0.007 |
RMSD bond angle | 1.050 |
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] | 47.529 | 47.529 | 2.210 |
High resolution limit [Å] | 2.101 | 6.640 | 2.101 |
Rmerge | 0.028 | 0.605 | |
Total number of observations | 16452 | 66122 | |
Number of reflections | 146947 | ||
<I/σ(I)> | 11 | 19.8 | 1.1 |
Completeness [%] | 98.5 | 97.7 | 96.7 |
Redundancy | 3.3 | 3.4 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 6.5 | 298 | 25-28% PEG550 MME, 0.05-0.15 M Bis-Tris, pH 6.3-6.5, 0.05 M calcium chloride, MICROBATCH, temperature 298K |