5SEG
Crystal Structure of human phosphodiesterase 10 in complex with 6-[(5-bromo-1-methyl-2-oxopyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-3H-benzimidazole-5-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-02-01 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.999900 |
Spacegroup name | H 3 |
Unit cell lengths | 135.290, 135.290, 235.561 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.710 - 2.290 |
R-factor | 0.1772 |
Rwork | 0.174 |
R-free | 0.23120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.013 |
RMSD bond angle | 1.881 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.710 | 43.710 | 2.350 |
High resolution limit [Å] | 2.290 | 10.240 | 2.290 |
Rmerge | 0.094 | 0.025 | 1.437 |
Rmeas | 0.105 | 0.028 | 1.594 |
Total number of observations | 378505 | ||
Number of reflections | 72374 | 802 | 5372 |
<I/σ(I)> | 12.17 | 50.15 | 1.17 |
Completeness [%] | 100.0 | 98.9 | 99.9 |
Redundancy | 5.23 | 5.338 | 5.31 |
CC(1/2) | 0.999 | 0.999 | 0.433 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2 |