8TYP

Complement Protease C1s Inhibited by 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-17
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	41.710, 79.818, 60.441
Unit cell angles	90.00, 95.67, 90.00

Refinement procedure

Resolution	48.030 - 1.800
R-factor	0.1859
Rwork	0.185
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.908
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.155	0.097	0.965
Rmeas	0.168	0.105	1.113
Rpim	0.065	0.040	0.537
Total number of observations	214518
Number of reflections	35443	3732	2909
<I/σ(I)>	7.9
Completeness [%]	97.1	100	80.6
Redundancy	6.1	6.8	3.5
CC(1/2)	0.973	0.992	0.464

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M sodium acetate 0.1 M Tris-HCl (pH 8.1) PEG-4000 24% (w/v)