5SGK
Crystal Structure of human phosphodiesterase 10 in complex with 4-(azetidine-1-carbonyl)-2-methyl-N-[(7R)-2-(2-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]pyrazole-3-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 | 2010-04-23 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.184, 135.184, 235.996 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.490 - 2.130 |
R-factor | 0.1867 |
Rwork | 0.185 |
R-free | 0.22670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.006 |
RMSD bond angle | 1.381 |
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] | 43.490 | 43.490 | 2.190 |
High resolution limit [Å] | 2.130 | 9.530 | 2.130 |
Rmerge | 0.091 | 0.030 | 1.250 |
Rmeas | 0.103 | 0.034 | 1.413 |
Total number of observations | 417040 | ||
Number of reflections | 89829 | 1003 | 6623 |
<I/σ(I)> | 11.29 | 39.43 | 1.32 |
Completeness [%] | 99.9 | 98.7 | 99.8 |
Redundancy | 4.643 | 4.593 | 4.618 |
CC(1/2) | 0.998 | 0.999 | 0.457 |
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 |