4PKS

Anthrax toxin lethal factor with bound small molecule inhibitor 11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-15
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	51.920, 77.890, 134.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.945 - 2.300
R-factor	0.2117
Rwork	0.209
R-free	0.26040
RMSD bond length	0.004
RMSD bond angle	0.725
Data reduction software	d*TREK (9.9.9.5L)
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.920	44.920	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.159	0.071	0.515
Total number of observations	173958	18048	16878
Number of reflections	25017
<I/σ(I)>	7.1	16.8	2.8
Completeness [%]	99.9	99.9	99.6
Redundancy	6.9	6.64	6.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	286	11-16% PEG 8K, 50 mM Bis-Tris, 100 mM magnesium acetate