1GZE

Structure of the Clostridium botulinum C3 exoenzyme (L177C mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	290
Collection date	2000-01-15
Spacegroup name	C 1 2 1
Unit cell lengths	108.997, 75.596, 123.465
Unit cell angles	90.00, 102.37, 90.00

Refinement procedure

Resolution	20.000 * - 2.700
R-factor	0.24
Rwork	0.240
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g24
RMSD bond length	0.012
RMSD bond angle	24.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *	2.870
High resolution limit [Å]	2.700	2.700
Rmerge	0.072	0.399 *
Total number of observations	120624 *
Number of reflections	49116
<I/σ(I)>	16
Completeness [%]	93.1	76.3
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	3	18 *	22.5 % PEG 3350 W/W, 100MM LI2SO4, 80 MM ACID CITRIC PH 3

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG3350	22.5 (%(w/w))
3	1	reservoir		100 (mM)
4	1	reservoir	citric acid	80 (mM)	pH3.