8UC4

Apo X-ray crystal structure of Cyclophilin D with a surface entropy reduction mutation (K175I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 43 21 2
Unit cell lengths	56.959, 56.959, 109.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.480 - 1.870
R-factor	0.185
Rwork	0.182
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.800
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18rc7_3834)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.480	1.920
High resolution limit [Å]	1.870	1.870
Rmeas	0.137
Number of reflections	15443	1014
<I/σ(I)>	9.8
Completeness [%]	99.2	90.2
Redundancy	7.2	6.4
CC(1/2)	0.996	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Well solution: 40% w/v PEG3350, 30 mM NaCl, 50 mM potassium phosphate monobasic pH 7.0 Protein Solution: 15 mg/mL protein, 20 mM Tris pH 8.0, 50 mM NaCl, 1 mM DTT, and 5% glycerol Drop: 1 uL protein solution, 1 uL well solution