3ZK8

CRYSTAL STRUCTURE OF PNEUMOCOCCAL SURFACE ANTIGEN PSAA E205Q IN THE METAL-FREE, OPEN STATE

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	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 1
Unit cell lengths	39.770, 59.070, 62.210
Unit cell angles	106.40, 105.05, 93.55

Refinement procedure

Resolution	19.650 - 1.650
R-factor	0.1508
Rwork	0.149
R-free	0.18190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1psz
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.650	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.030	0.120
Number of reflections	57680
<I/σ(I)>	17.4	5.7
Completeness [%]	92.4	60.5
Redundancy	2.4	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	12.5% W/V PEG 1,000 12.5% W/V PEG 3,350, 12.5% V/V MPD; 0.1 M TRIZMA/BICINE PH 8.7 AFTER 7-10 DAYS AT 293 K, FOLLOWING STREAK-SEEDING OF PRE-EQUILIBRATED (24 HOURS) DROPS.