4K6L

Structure of Typhoid Toxin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-09
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	78.386, 261.076, 109.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.908 - 2.393
R-factor	0.2098
Rwork	0.207
R-free	0.25320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1sr4 1prt 3dwp
RMSD bond length	0.004
RMSD bond angle	0.839
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.097
Number of reflections	43127
Completeness [%]	1.0	95.9
Redundancy	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.6 M sodium formate and 0.1 M sodium acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K