4YW1

Crystal Structure of Streptococcus pneumoniae NanC, complex with Neu5Ac and Neu5Ac2en following soaking with 3'SL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	100.834, 74.945, 113.302
Unit cell angles	90.00, 96.35, 90.00

Refinement procedure

Resolution	40.000 - 2.250
R-factor	0.2107
Rwork	0.209
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw2
RMSD bond length	0.009
RMSD bond angle	1.396
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.121	0.051	0.482
Total number of observations	197232
Number of reflections	75606
<I/σ(I)>	8.3
Completeness [%]	94.5	85.8	97.8
Redundancy	2.6	2.8	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	16% PEG8000, 20% glycerol, 40mM monopotassium phosphate