6EDG

Pseudomonas exotoxin A domain III T18H477L

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	38.373, 48.188, 99.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.500 - 1.470
R-factor	0.1781
Rwork	0.177
R-free	0.19195
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xk9
RMSD bond length	0.027
RMSD bond angle	2.439
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.500	1.540
High resolution limit [Å]	1.470	1.470
Rmeas	0.067	0.959
Number of reflections	32473	5020
<I/σ(I)>	16.51	2.14
Completeness [%]	99.4	96.9
Redundancy	8.24	7.76
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.66 M sodium citrate pH 7.5, 0.54 mM sodium azide, 0.3 mM dithiothreitol, 0.5 mM PJ34 1.1 M sodium citrate pH 7.5, 0.9 mM sodium azide, 0.5 mM dithiothreitol 0.5 mM PJ34