7LM7

Crystal structure of the Zn(II)-bound AdcAII E280Q mutant variant of Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	C 1 2 1
Unit cell lengths	47.346, 72.959, 81.463
Unit cell angles	90.00, 95.57, 90.00

Refinement procedure

Resolution	39.580 - 3.120
R-factor	0.2203
Rwork	0.218
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cx3
RMSD bond length	0.013
RMSD bond angle	1.270
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.580	3.230
High resolution limit [Å]	3.120	3.120
Rmerge	0.043	0.190
Number of reflections	4870	412
<I/σ(I)>	11.8
Completeness [%]	98.0
Redundancy	4
CC(1/2)	0.996	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M imidazole pH 8.0, 0.2 M zinc acetate, 20% (w/v) polyethylene glycol (PEG) 3350