5OBT

Fully activated A. thaliana legumain isoform gamma in complex with Ac-YVAD-CMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-26
Detector	PSI PILATUS 6M
Wavelength(s)	0.976251
Spacegroup name	P 1 21 1
Unit cell lengths	41.740, 78.070, 77.719
Unit cell angles	90.00, 92.98, 90.00

Refinement procedure

Resolution	24.558 - 1.500
R-factor	0.1531
Rwork	0.152
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nij
RMSD bond length	0.006
RMSD bond angle	1.134
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.560
High resolution limit [Å]	1.500	1.500
Rmerge	0.050	0.240
Rmeas	0.070	0.340
Rpim	0.050	0.240
Number of reflections	74201	3597
<I/σ(I)>	8.3	2.7
Completeness [%]	93.5	91.7
Redundancy	2.2	2
CC(1/2)	0.990	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	4% PEG 4000, 100 mM sodium acetate pH 4.6