7PMT

Human Cyclophilin D in complex with N-[(5-ethyl-4-oxo-1,2,3,4,5,6- hexahydro-1,5-benzodiazocin-8-yl)methyl]-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	57.153, 57.153, 87.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.880 - 0.980
R-factor	0.1315
Rwork	0.131
R-free	0.14760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7NHB
RMSD bond length	0.005
RMSD bond angle	0.980
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]	47.880	1.018
High resolution limit [Å]	0.980	0.983
Number of reflections	79560	5672
<I/σ(I)>	28.61
Completeness [%]	95.6
Redundancy	16.1
CC(1/2)	1.000	0.771

Crystallization Conditions

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