4MI1

Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with aspartyl sulfamoyl adenylates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9794
Spacegroup name	P 43
Unit cell lengths	117.894, 117.894, 55.984
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.080 - 1.400
R-factor	0.1293
Rwork	0.128
R-free	0.15820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gjz
RMSD bond length	0.011
RMSD bond angle	1.377
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (dev_1639)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.048
Number of reflections	188639
<I/σ(I)>	30
Completeness [%]	99.7	100
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	20 % Peg 3350, Ammonium Citrate tribasic, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K