6A8O

Crystal structures of the serine protease domain of murine plasma kallikrein with peptide inhibitor mupain-1-16

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	2014-12-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	71.260, 82.450, 105.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.660 - 2.770
R-factor	0.217
Rwork	0.212
R-free	0.30000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2any
RMSD bond length	0.008
RMSD bond angle	1.642
Data reduction software	xia2
Data scaling software	xia2
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.660	2.870
High resolution limit [Å]	2.770	2.770
Rmerge	0.090	0.090
Rpim	0.039
Number of reflections	16315
<I/σ(I)>	15.73	15.73
Completeness [%]	99.8	99.8
Redundancy	7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	25% PEG 3350