8ZLQ

Proenzyme of Triticum aestivum papain-like cysteine protease Triticain-alpha inactive mutant lacking granulin domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.96409
Spacegroup name	P 65
Unit cell lengths	126.691, 126.691, 42.361
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	109.700 - 3.460
Rwork	0.244
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AF-Q0WXG8-F1
RMSD bond length	0.002
RMSD bond angle	0.415
Data reduction software	autoPROC (1.0.5 (20190923))
Data scaling software	STARANISO (2.3.13 (20190907))
Phasing software	PHENIX (1.21_5207)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.720	3.790
High resolution limit [Å]	3.460	3.460
Rmerge	0.059	0.540
Rmeas	0.083	0.764
Rpim	0.059	0.540
Number of reflections	4186	382
<I/σ(I)>	9.4	1.4
Completeness [%]	78.6	29.5
Redundancy	1.9	1.8
CC(1/2)	0.998	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	100 mM sodium acetate buffer, 3.5% polyethylene glycol 4000 (w/v), 15% glycerol (v/v)