4ML3

X-ray structure of ComE D58A REC domain from Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.980110
Spacegroup name	P 63
Unit cell lengths	91.470, 91.470, 134.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.700 - 3.150
R-factor	0.2745
Rwork	0.272
R-free	0.32200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4B1N
RMSD bond length	0.004
RMSD bond angle	0.878
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	3.460
High resolution limit [Å]	3.150	3.150
Rmerge	0.144	0.144
Number of reflections	11099
<I/σ(I)>	15	15
Completeness [%]	99.7	99.7
Redundancy	9.22	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291.2	25% PEG 3350, 0.2M Sodium formate , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291.2K