4X1S

The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4

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	2013-12-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	H 3
Unit cell lengths	121.300, 121.300, 42.926
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.110 - 1.900
R-factor	0.208
Rwork	0.205
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nwn
RMSD bond length	0.008
RMSD bond angle	1.111
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	60.000
High resolution limit [Å]	1.897
Number of reflections	18056
<I/σ(I)>	32.4
Completeness [%]	97.0
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	2.0M ammonium sulfate, 50mM sodium citrate pH 4.6, 5% PEG 400