5E4N
3-Deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis with D-tyrosine bound in the tyrosine and phenylalanine binding sites
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-02-07 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.953700 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 205.739, 205.739, 66.644 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.370 - 2.050 |
R-factor | 0.2004 |
Rwork | 0.199 |
R-free | 0.22870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nv8 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.452 |
Data scaling software | Aimless (0.1.27) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.370 | 47.370 | 2.090 |
High resolution limit [Å] | 2.050 | 11.230 | 2.050 |
Rmerge | 0.165 | 0.027 | 1.233 |
Rpim | 0.051 | 0.009 | 0.383 |
Total number of observations | 1152805 | 6328 | 56937 |
Number of reflections | 101243 | ||
<I/σ(I)> | 14.9 | 64.6 | 2.5 |
Completeness [%] | 100.0 | 98.6 | 100 |
Redundancy | 11.4 | 9.5 | 11.3 |
CC(1/2) | 0.998 | 1.000 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M TRIS-HCL, PH 7.5, 1.5 M AMMONIUM SULFATE, 12% V/V GLYCEROL. CRYSTALS WERE SOAKED IN THE SAME SOLUTION WITH AN ADDITIONAL 10% V/V GLYCEROL AND 5 MM D-TYROSINE FOR 24 HRS |