4M8D
Crystal structure of an isatin hydrolase bound to product analogue thioisatinate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-04-30 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.2395 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 84.980, 51.820, 357.090 |
Unit cell angles | 90.00, 91.92, 90.00 |
Refinement procedure
Resolution | 29.976 - 1.900 |
R-factor | 0.154 |
Rwork | 0.152 |
R-free | 0.19230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4j0n |
RMSD bond length | 0.010 |
RMSD bond angle | 1.062 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX (1.8.1_1168) |
Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.506 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.110 | 0.530 |
Number of reflections | 471486 | |
<I/σ(I)> | 8.53 | 2.83 |
Completeness [%] | 98.0 | 96.5 |
Redundancy | 3.9 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 16% w/V PEG3350, 0.2 M calcium acetate, 1 mM MnCl2, 1 mM thioisatin (Benzo[b]thiophene-2,3-dione), pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |