6JMP

Crystal Structure of a Non-hemolytic Pneumolysin from Streptococcus pneumoniae strain ST306

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95372
Spacegroup name	P 21 21 21
Unit cell lengths	24.480, 84.730, 214.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.290 - 2.200
R-factor	0.226
Rwork	0.224
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cr6
RMSD bond length	0.008
RMSD bond angle	1.354
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.290	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.240	1.318
Number of reflections	23881	7414
<I/σ(I)>	10.56	2.7
Completeness [%]	100.0	100
Redundancy	11.7	12.1
CC(1/2)	0.996	0.843

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	6 MM PHOSPHOCHOLINE, 0.2 M MGCL2, 20% PEG 3350