4NFF

Human kallikrein-related peptidase 2 in complex with PPACK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97004
Spacegroup name	P 21 21 21
Unit cell lengths	60.100, 60.740, 66.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.270 - 1.900
R-factor	0.1991
Rwork	0.197
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.770
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.940	30.370	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.046	0.585
Rmeas		0.049	0.666
Rpim		0.018	0.306
Total number of observations		5138	10451
Number of reflections	19421
<I/σ(I)>	10	24.1	2.3
Completeness [%]	97.9	99	92.4
Redundancy	6.3	7.3	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	800mM ammonium sulfate, 100mM bicine, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K