1QMD

calcium bound closed form alpha-toxin from Clostridium perfringens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-15
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	149.890, 149.890, 192.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.183 *
Rwork	0.198
R-free	0.25700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CALCIUM-FREE CLOSED ALPHA-TOXIN PDB CODE: 1QM6
RMSD bond length	0.022 *
RMSD bond angle	2.600 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS (0.9)
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.059	0.152
Total number of observations	134096 *
Number of reflections	42803	5854 *
<I/σ(I)>	14.1	6.5
Completeness [%]	97.8	92.4
Redundancy	3.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7		PROTEIN WAS CRYSTALLISED BY HANGING DROP FROM 1.8-2.0 M NACL IN 0.1 M NA ACETATE, PH 4.7 OR 4.8

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		1.8 (M)
2	1	reservoir	sodium acetate	100 (mM)