4X8Q

X-ray crystal structure of AlkD2 from Streptococcus mutans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	51.016, 65.091, 87.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.153 - 1.729
R-factor	0.1528
Rwork	0.152
R-free	0.16800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l9t
RMSD bond length	0.006
RMSD bond angle	0.974
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1819))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.729	4.690	1.730
Rmerge	0.064	0.036	0.383
Total number of observations	250066
Number of reflections	31143
<I/σ(I)>	11.8		4.8
Completeness [%]	99.1	98.2	84.1
Redundancy	8	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	294	18% (w/v) PEG 3350, 200 mM sodium phosphate, pH 4.7