3ITG
Structure the proline utilization A proline dehydrogenase domain (PutA86-630) inactivated with N-propargylglycine
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 | 2007-03-01 |
Detector | NOIR-1 |
Wavelength(s) | 1.00000 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 127.480, 133.360, 133.640 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.748 - 2.150 |
R-factor | 0.195 |
Rwork | 0.193 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tiw |
RMSD bond length | 0.006 |
RMSD bond angle | 0.982 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 31.409 | 31.470 | 2.270 |
High resolution limit [Å] | 2.150 | 6.800 | 2.150 |
Rmerge | 0.094 | 0.031 | 0.489 |
Total number of observations | 7873 | 29593 | |
Number of reflections | 60418 | ||
<I/σ(I)> | 10.3 | 11.3 | 1.4 |
Completeness [%] | 97.9 | 90.2 | 98.9 |
Redundancy | 4 | 4.2 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | The reservoir contained three parts of reagent A and one part of reagent B. Reagent A consists of 26% (w/v) PEG 5000 MME, 0.15 M ammonium sulfate, and 0.1 M MES at pH 5.8. Reagent B consists of 0.2 M MgCl2, 0.1 M Bis-Tris, 25% (w/v) PEG 3350, pH 5.5, VAPOR DIFFUSION, temperature 298K |