7WFC

X-ray structure of HKU1-PLP2(Cys109Ser) catalytic mutant in complex with free ubiquitin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-20
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	71.342, 73.659, 96.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.750 - 2.600
R-factor	0.1749
Rwork	0.171
R-free	0.25110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wfi
Data reduction software	CrysalisPro
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.750	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.092	0.288
Rmeas	0.107	0.334
Rpim	0.054	0.166
Number of reflections	16147	8987
<I/σ(I)>	11.77	4.2
Completeness [%]	99.3	99.5
Redundancy	3.7	3.9
CC(1/2)	0.993	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	1.1 M Ammonium tartrate dibasic, pH 7.0