4NFE

Human kallikrein-related peptidase 2 in complex with benzamidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-04
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	59.650, 60.390, 67.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.830 - 1.900
R-factor	0.1786
Rwork	0.177
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zch
RMSD bond length	0.012
RMSD bond angle	1.473
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]	45.060	35.954	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.054	0.224
Rmeas		0.059	0.247
Rpim		0.023	0.099
Total number of observations		4390	16104
Number of reflections	19455
<I/σ(I)>	13	20.7	5.7
Completeness [%]	98.1	99.3	96.5
Redundancy	6.6	6.2	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.5M ammonium sulfate, 1M lithium sulfate, 100mM sodium citrate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K