7R2L

Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 41 21 2
Unit cell lengths	57.141, 57.141, 87.692
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.870 - 1.100
R-factor	0.1349
Rwork	0.134
R-free	0.15330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7r2h
RMSD bond length	0.007
RMSD bond angle	0.968
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.870	1.139
High resolution limit [Å]	1.100	1.100
Number of reflections	55469	3538
<I/σ(I)>	28.39
Completeness [%]	93.1
Redundancy	15.2
CC(1/2)	1.000	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	15 % PEG 3350, 0.1M K2HPO4