4PKR

Anthrax toxin lethal factor with bound small molecule inhibitor 10

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	2013-01-30
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	52.200, 78.000, 134.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.000 - 2.200
R-factor	0.2067
Rwork	0.204
R-free	0.25340
RMSD bond length	0.002
RMSD bond angle	0.645
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]	44.890	44.890	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.143	0.071	0.527
Total number of observations	182509	20513	17661
Number of reflections	27371
<I/σ(I)>	8.7	19.5	2.9
Completeness [%]	95.4	100	91.5
Redundancy	6.62	6.65	6.78

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