4NOL

Crystal structure of proenzyme asparaginyl endopeptidase (AEP)/Legumain mutant D233A at pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	51.962, 163.361, 59.278
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	43.580 - 2.700
R-factor	0.2197
Rwork	0.217
R-free	0.27520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.804
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Number of reflections	23903
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M Bis-Tris-HCl, pH 5.5, and 17% PEG 10,000, VAPOR DIFFUSION, HANGING DROP, temperature 298K