9FIC

High-resolution X-ray structure of human PC1/3 (PCSK1) prodomain R77A,R80A,R81A triple-mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-17
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.885603
Spacegroup name	P 61
Unit cell lengths	60.010, 60.010, 40.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.142
Rwork	0.140
R-free	0.17200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.906
Data reduction software	XDS (VERSION Jan 10, 2022)
Data scaling software	XDS (VERSION Jan 10, 2022)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.380
High resolution limit [Å]	1.300	1.300
Rmeas		0.991
Number of reflections	20558	3294
<I/σ(I)>	0.095	2.01
Completeness [%]	100.0
Redundancy	10.1
CC(1/2)	0.999	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Sodium citrate tribasic dihydrate, 20 % Polyethylene glycol 3,350