3QYS
Room Temperature X-ray Structure of D-Xylose Isomerase in complex with 0.6Ni2+ cation bound in M2 metal binding site at pH=5.8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2010-06-15 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 94.900, 99.630, 102.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.850 |
Rwork | 0.171 |
R-free | 0.21750 |
Structure solution method | AB INITIO PHASING |
Starting model (for MR) | NONE |
RMSD bond length | 0.007 |
RMSD bond angle | 0.024 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.600 | 1.920 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.059 | 0.258 |
Number of reflections | 39184 | |
<I/σ(I)> | 14 | 2.4 |
Completeness [%] | 94.5 | 67.9 |
Redundancy | 3.89 | 1.61 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | batch crystallization | 5.8 | 280 | apo-XI was crystallized with ammonium sulfate as precipitant; 0.2mM Ni2+ salt was added to make the complex, pH 5.8, batch crystallization, temperature 280K |