4N6O

Crystal structure of reduced legumain in complex with cystatin E/M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	P 1 21 1
Unit cell lengths	44.580, 85.550, 58.920
Unit cell angles	90.00, 94.61, 90.00

Refinement procedure

Resolution	44.480 - 1.800
R-factor	0.2087
Rwork	0.209
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aw9 4n6l
RMSD bond length	0.004
RMSD bond angle	0.946
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.390	1.900
High resolution limit [Å]	1.800	1.800
Number of reflections	40857
Completeness [%]	99.9	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	25 % PEG 4000, 100 mM MES pH 6.5, 200 mM potassium iodide, VAPOR DIFFUSION, SITTING DROP, temperature 277K