4D8N

Human Kallikrein 6 Inhibitors with a para-Amidobenzylanmine P1 Group Carry a High Binding Efficiency

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-04-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	43.185, 45.950, 109.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.510 - 1.680
R-factor	0.199
Rwork	0.199
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lo6
RMSD bond length	0.004
RMSD bond angle	1.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	1.740
High resolution limit [Å]	1.680	3.620	1.680
Rmerge	0.083	0.059	0.714
Number of reflections	24904
<I/σ(I)>	12.8
Completeness [%]	97.6	98.4	80.2
Redundancy	8.1	7.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.05 M Tris-HCl pH8.5, 8% PEG4000 and 10 mM benzamidine, VAPOR DIFFUSION, HANGING DROP, temperature 291K