3KCL
Room temperature neutron structure of D-Xylose Isomerase in complex with two Cd2+ cations and d12-D-alpha-glucose in the ring form (refined jointly with X-ray structure 3KBM)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | NUCLEAR REACTOR |
Beamline | D19 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2009-04-05 |
Detector | POSITION-SENSITIVE HE3 NEUTRON DETECTOR |
Wavelength(s) | 2.422 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 94.196, 99.430, 102.986 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
Rwork | 0.188 |
R-free | 0.21100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3cwh |
RMSD bond length | 0.012 |
RMSD bond angle | 1.454 |
Data reduction software | RETREAT |
Data scaling software | RETREAT |
Phasing software | nCNS |
Refinement software | nCNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.100 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 20875 | |
<I/σ(I)> | 1.3 | |
Completeness [%] | 72.0 | 76.3 |
Redundancy | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.7 | 293 | 50MM HEPES, 40% v/v (NH4)2SO4 (sat.), protein 40 MG/ML, PH=7.7, BATCH METHOD, APO-XI CRYSTALS WERE WITH 5mM CDCL2 SALT, 0.5M PER-DEUTERATED D-GLUCOSE IN D2O, temperature 293K | |
1 | 7.7 | 293 | 50MM HEPES, 40% v/v (NH4)2SO4 (sat.), protein 40 MG/ML, PH=7.7, BATCH METHOD, APO-XI CRYSTALS WERE WITH 5mM CDCL2 SALT, 0.5M PER-DEUTERATED D-GLUCOSE IN D2O, temperature 293K |