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 |
