4AXM

TRIAZINE CATHEPSIN INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-10-05
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	85.842, 134.781, 140.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.970 - 2.800
R-factor	0.19124
Rwork	0.188
R-free	0.25716
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yjc
RMSD bond length	0.010
RMSD bond angle	1.429
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.7.0025)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.700	2.820
High resolution limit [Å]	2.720	2.720
Rmerge	0.190	0.800
Number of reflections	44662
<I/σ(I)>	7.34	1.32
Completeness [%]	99.8	99.9
Redundancy	6.72	7.01

Crystallization Conditions

crystal ID	method	pH	temperature	details
1