1SGK

NUCLEOTIDE-FREE DIPHTHERIA TOXIN

Experimental procedure

Temperature [K]	94
Detector technology	IMAGE PLATE
Collection date	1994-04-15
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	105.200, 91.200, 65.300
Unit cell angles	90.00, 94.20, 90.00

Refinement procedure

Resolution	8.000 - 2.300
R-factor	0.182
Rwork	0.182
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	DT-DIMER APUP COMPLEX (PDB ENTRY 1DDT)
RMSD bond length	0.010
RMSD bond angle	1.500
Data reduction software	R-AXIS
Data scaling software	R-AXIS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.400
High resolution limit [Å]	2.300 *	2.300
Rmerge	0.066	0.239
Total number of observations	74281 *
Number of reflections	26627
<I/σ(I)>	9.6	2.6
Completeness [%]	95.7	92.7
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP, 12 % PEG8000, 0.43M NACL, 0.043M TRIS, PH 7.5, vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	12 (%(w/v))
2	1	reservoir		0.43 (M)
3	1	reservoir	Tris	0.043 (M)
4	1	drop	DT	25 (mg/ml)
5	1	drop	PEG8000	14 (%(w/v))
6	1	drop		0.5 (M)
7	1	drop	Tris	0.05 (M)