8V3O

CCP5 in complex with Glu-P-peptide 1 transition state analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2022-05-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00
Spacegroup name	P 2 21 21
Unit cell lengths	65.429, 81.372, 104.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.550 - 2.300
R-factor	0.2043
Rwork	0.203
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.642
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.550	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.175	1.455
Rmeas	0.187	1.560
Number of reflections	25384	2454
<I/σ(I)>	13.8	2
Completeness [%]	100.0	100
Redundancy	14.3	14.7
CC(1/2)	0.998	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.15 M DL-Malic acid, pH7.0, 0.1 M imidazole, pH7.0, 16% PEG MME 550