7R2H

0.79A resolution structure of DMSO bound Cyclophilin D

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	2018-03-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8265
Spacegroup name	P 41 21 2
Unit cell lengths	57.348, 57.348, 87.562
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.800 - 0.790
R-factor	0.144
Rwork	0.143
R-free	0.15490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r8w
RMSD bond length	0.005
RMSD bond angle	0.906
Data reduction software	autoPROC (1.0.5)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER (ccp4i 7.0)
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.800	0.818
High resolution limit [Å]	0.790	0.790
Number of reflections	148904	12036
<I/σ(I)>	12.96
Completeness [%]	93.5
Redundancy	5.2
CC(1/2)	0.999	0.623

Crystallization Conditions

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