2XWI

SiaP R147K mutant in complex with Neu5Ac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-26
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	48.500, 74.520, 86.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.065 - 2.195
R-factor	0.1975
Rwork	0.198
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v4c
RMSD bond length	0.018
RMSD bond angle	1.146
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	REFMAC (RIGID BODY)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.200	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.220
Number of reflections	16495
<I/σ(I)>	10.2	2.6
Completeness [%]	99.9	99.9
Redundancy	10.1	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7	277	35 MG/ML SIAP (IN 20 MM HEPES, 10 MM NACL, 10 MM NEU5AC, PH 8.0) AND EQUAL VOLUME OF RESERVOIR SOLUTION (100MM MES PH 6.0 28.5% PEG 6K, 10MM SPERMINE TETRAHYDROCHLORIDE); TEMPERATURE 277K