4H2A

Crystal structure of wild type protective antigen to 1.62 A (pH 7.5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	74.050, 94.090, 117.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.620 - 1.620
R-factor	0.189
Rwork	0.187
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1acc
RMSD bond length	0.010
RMSD bond angle	1.373
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.620	37.620	1.660
High resolution limit [Å]	1.620	7.250	1.620
Rmerge	0.043	0.025	0.720
Number of reflections	103686
<I/σ(I)>	15	38.4	2.1
Completeness [%]	99.3	70.4	99.9
Redundancy	3.6	3.1	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	280	protein crystallised from 0.1 M HEPES pH 7.5, 10 % PEG 8000, 8 % ethylene glycol by sitting drop vapour diffusion at temperature 280 K., VAPOR DIFFUSION, SITTING DROP