5JF3

Crystal structure of type 2 PDF from Streptococcus agalactiae in complex with inhibitor AT018

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	2014-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	41.070, 65.490, 88.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.600
R-factor	0.18723
Rwork	0.186
R-free	0.21406
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aie
RMSD bond length	0.012
RMSD bond angle	1.357
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.640
High resolution limit [Å]	1.600	1.600
Rmerge		0.896
Number of reflections	60836
<I/σ(I)>	9.13	1.72
Completeness [%]	99.6	99
Redundancy	3.79	3.66
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	7% PEG-8000, 100mM imidazole pH7.5, 300mM Zn acetate