6X4Q
Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-14-cyclobutyl-2,11,17,17-tetramethyl-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 33)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2013-03-21 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.780, 54.239, 87.464 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.040 - 1.800 |
R-factor | 0.1663 |
Rwork | 0.163 |
R-free | 0.19110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2cpl |
RMSD bond length | 0.013 |
RMSD bond angle | 1.147 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.040 | 1.850 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 19493 | 1349 |
<I/σ(I)> | 27.79 | |
Completeness [%] | 99.8 | |
Redundancy | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 20 mM Tris-HCl, pH 8.5, 2 mM DTT, 2 mM EDTA, 20-35% PEG 3350, 5% ethanol |