5F9T

Crystal Structure of Streptococcus pneumoniae NanC, covalent complex with a fluorinated Neu5Ac derivative

Replaces:  4YW0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	100.236, 74.843, 113.352
Unit cell angles	90.00, 96.31, 90.00

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.1995
Rwork	0.198
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw2
RMSD bond length	0.010
RMSD bond angle	1.433
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]	30.000	30.000	2.090
High resolution limit [Å]	2.050	5.550	2.050
Rmerge	0.107	0.034	0.576
Total number of observations	360436
Number of reflections	102205
<I/σ(I)>	9.1
Completeness [%]	97.7	99.1	75.1
Redundancy	3.5	3.6	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	16% PEG8000, 20% glycerol, 40mM monopotassium phosphate, 10% sugar free Irn Bru