7R2J

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)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	56.059, 56.059, 85.851
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.640 - 1.260
R-factor	0.1413
Rwork	0.140
R-free	0.16560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7r2h
RMSD bond length	0.013
RMSD bond angle	1.152
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.640	1.305
High resolution limit [Å]	1.260	1.260
Number of reflections	37702	3705
<I/σ(I)>	28.98
Completeness [%]	100.0
Redundancy	17.1
CC(1/2)	0.999	0.864

Crystallization Conditions

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