6NAL

Crystal Structure of Gram Negative Toxin

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372, 0.97902, 0.97957
Spacegroup name	C 1 2 1
Unit cell lengths	141.070, 85.430, 102.440
Unit cell angles	90.00, 101.05, 90.00

Refinement procedure

Resolution	43.445 - 2.300
R-factor	0.1901
Rwork	0.188
R-free	0.23820
Structure solution method	MAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.14_3247)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.980	44.980	2.250
High resolution limit [Å]	2.200	9.830	2.200
Rmerge	0.310	0.119	2.589
Rmeas	0.314	0.121	2.777
Rpim	0.049	0.018	1.001
Total number of observations	2147128
Number of reflections	61001	726	4489
<I/σ(I)>	11.4
Completeness [%]	100.0	99.1	100
Redundancy	35.2	42.9	7.6
CC(1/2)	0.997	0.998	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	294	PEG 6000, 10% Tacsimate pH 5.0