1F0L

1.55 ANGSTROM CRYSTAL STRUCTURE OF WILD TYPE DIPHTHERIA TOXIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	100
Detector technology	CCD
Collection date	1997-11-09
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 2
Unit cell lengths	167.770, 134.880, 46.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 1.550
R-factor	0.188
Rwork	0.188
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mdt
RMSD bond length	0.008
RMSD bond angle	0.023
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.620
High resolution limit [Å]	1.550	1.550
Rmerge	0.057	0.285
Number of reflections	149412
<I/σ(I)>	6.8	2.5
Completeness [%]	97.0	81.5
Redundancy	3.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	2 MICROLITERS OF PROTEIN SOLUTION CONSISTING OF: 8 MG/ML WILD TYPE DIPHTHERIA TOXIN MONOMER + APUP, 0.5 MILLIMOLAR EDTA, 50 MILLIMOLAR TRIS-HCL, PH 7.5 PLUS 2 MICROLITERS OF RESERVIOR SOLUTION CONSISTING OF: 17% PEG 8000, 1 MOLAR SODIUM CHLORIDE, 50 MILLIMOLAR TRIS-HCL, PH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K