4O8L

Structure of sortase A from Streptococcus pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-10-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	66.940, 103.450, 74.870
Unit cell angles	90.00, 115.65, 90.00

Refinement procedure

Resolution	30.710 - 2.700
R-factor	0.1836
Rwork	0.181
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.162
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.492	31.841	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.052	0.529
Rpim		0.021	0.206
Total number of observations		5905	26715
Number of reflections	25168
<I/σ(I)>	14.3	31.3	3.8
Completeness [%]	99.2	98	98.6
Redundancy	7.5	7.3	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch, Under oil	7	293	0.2 M tri-ammonium citrate, pH 7.0, 20% (w/v) PEG 3350, 40% (v/v) 1,3-Butanediol, Microbatch, Under oil, temperature 293K