5LU9

Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-07
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873
Spacegroup name	P 42
Unit cell lengths	64.390, 64.390, 79.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.500 - 2.270
R-factor	0.245
Rwork	0.244
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4awa
RMSD bond length	0.006
RMSD bond angle	1.080
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.500	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.120	0.710
Number of reflections	16546
<I/σ(I)>	3.3	3.3
Completeness [%]	100.0	100
Redundancy	9.9	9.3
CC(1/2)		0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES PH 7.5, 0.2 M LITHIUM SULFATE MONOHYDRATE, 25 % PEG 3350, VAPOR DIFFUSION, SITTING DROP