4EE2

Crystal Structure of Anthrax Protective Antigen K446M Mutant to 1.91-A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	71.216, 93.512, 116.918
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.685 - 1.910
R-factor	0.2305
Rwork	0.229
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tew
RMSD bond length	0.008
RMSD bond angle	1.075
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (1.3.3)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.111	0.074	0.506
Number of reflections	60706
<I/σ(I)>	10.8
Completeness [%]	98.9	96.5	96.1
Redundancy	4	3.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	292	0.1M tris, 20% peg2k-MME, 0.2M TMAO, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 292K