6T7P

human plasmakallikrein protease domain in complex with active site directed inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-28
Detector	MARRESEARCH
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	57.100, 59.150, 86.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.126 - 1.416
R-factor	0.1542
Rwork	0.152
R-free	0.18780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2any
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (8.2.01)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.126	1.421
High resolution limit [Å]	1.416	1.416
Rmerge	0.049	0.549
Rmeas	0.057	0.639
Rpim	0.027	0.417
Number of reflections	56111	1920
<I/σ(I)>	15.4	2.1
Completeness [%]	99.1	93.3
Redundancy	4.3	3.6
CC(1/2)	0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG10000, 200 mM Sodium phosphate (monobasic), corresponds to Nextal condition #87 from PEG series