4HSC

Crystal structure of a cholesterol dependent cytolysin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	46.208, 85.343, 81.223
Unit cell angles	90.00, 92.08, 90.00

Refinement procedure

Resolution	40.585 - 2.100
R-factor	0.2237
Rwork	0.222
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pfo
RMSD bond length	0.008
RMSD bond angle	1.155
Data reduction software	d*TREK (9.4SSI)
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.820	58.820	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.063	0.044	0.401
Total number of observations		13590	13218
Number of reflections	35414
<I/σ(I)>	9.6	21.1	2.6
Completeness [%]	96.1	95.6	94.6
Redundancy	3.82	3.64	3.83

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	294	18% PEG 8000, 20 mM CaCl2, 100mM MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K