6AY2

Structure of CathB with covalently linked Compound 28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X1A
Synchrotron site	NSLS
Beamline	X1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98764
Spacegroup name	P 1 21 1
Unit cell lengths	31.317, 127.243, 70.034
Unit cell angles	90.00, 102.90, 90.00

Refinement procedure

Resolution	46.540 - 1.600
R-factor	0.1622
Rwork	0.161
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.061
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.540	46.540	1.850
High resolution limit [Å]	1.600	10.860	1.600
Rmerge	0.041	0.019	0.178
Rmeas	0.050	0.023	0.218
Number of reflections	68898	214	24455
<I/σ(I)>	18.27	57.63	6.07
Completeness [%]	98.1	91.8	98.6
Redundancy	2.896	3.224	2.874
CC(1/2)	0.999	0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	as published