6CGE
Crystal structure of human 17beta-HSD type 1 in ternary complex with PBRM and NADP+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-02-08 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.97931 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.820, 108.940, 116.360 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.670 - 2.200 |
R-factor | 0.2266 |
Rwork | 0.223 |
R-free | 0.30260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1jtv |
RMSD bond length | 0.011 |
RMSD bond angle | 1.663 |
Data reduction software | MOSFLM (7.2.0) |
Data scaling software | SCALA (3.3.22) |
Phasing software | MOLREP (11.4.05) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 24.670 | 24.666 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.029 | 0.477 | |
Rmeas | 0.108 | 0.031 | 0.521 |
Rpim | 0.042 | 0.013 | 0.208 |
Number of reflections | 28372 | 982 | 4006 |
<I/σ(I)> | 11 | 21.8 | 1.6 |
Completeness [%] | 99.5 | 96.9 | 98.1 |
Redundancy | 6.5 | 6.1 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 300 | PEG 8000, potassium phosphate monobasic |