5DV0

Structure of S. pneumoniae D39 sortase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	I 41 2 2
Unit cell lengths	117.578, 117.578, 101.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.508 - 3.299
R-factor	0.2413
Rwork	0.240
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o8l
RMSD bond length	0.003
RMSD bond angle	0.788
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.360
High resolution limit [Å]	3.300	3.300
Rmerge	0.045	0.730
Number of reflections	5602
<I/σ(I)>	48.9
Completeness [%]	99.9	100
Redundancy	12.9	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	(NH4)2SO4, Bis-Tris