5HU4

Cystal structure of listeria monocytogenes sortase A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2015-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	36.986, 56.599, 60.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.475 - 2.300
R-factor	0.2357
Rwork	0.234
R-free	0.27450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fn5
RMSD bond length	0.002
RMSD bond angle	0.642
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.088	0.050	0.304
Total number of observations	40438
Number of reflections	6042
<I/σ(I)>	11
Completeness [%]	99.8	98.5	99.7
Redundancy	6.7	6.1	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	22% w/v PEG 2000, 0.1 mol/L Tris-HCl (PH 8.5), 0.01 mol/L Ni2SO4 6H2O