6E58

Crystal structure of Streptococcus pyogenes endo-beta-N-acetylglucosaminidase (EndoS2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 21 21 21
Unit cell lengths	89.169, 105.829, 259.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.887 - 2.750
R-factor	0.2121
Rwork	0.209
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nuy
RMSD bond length	0.009
RMSD bond angle	1.104
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.890	38.890	2.820
High resolution limit [Å]	2.750	12.600	2.750
Rmerge	0.171	0.057	0.853
Rmeas	0.204	0.068	1.033
Rpim	0.108	0.035	0.569
Total number of observations	193715
Number of reflections	60381	674	4302
<I/σ(I)>	6.1
Completeness [%]	93.9	89.8	95.7
Redundancy	3.2	3.2	3
CC(1/2)	0.975	0.993	0.363

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	250 nL 7 mg/mL wild-type EndoS2 + 250 nL mother liquor (0.2 M sodium citrate tribasic, 0.1 M sodium citrate, pH 4, 20% w/v PEG3350) in sitting drops, followed by streak seeding into hanging drops (1 mL 6.6 mg/mL protein + 1 mL mother liquor, single plate-like crystals after three days)