2NTP

Crystal structure of pectin methylesterase in complex with hexasaccharide VI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX10.1
Synchrotron site	SRS
Beamline	PX10.1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-05
Detector	MAR CCD 225 mm
Wavelength(s)	0.90000
Spacegroup name	P 1 21 1
Unit cell lengths	51.091, 85.000, 97.325
Unit cell angles	90.00, 93.56, 90.00

Refinement procedure

Resolution	36.320 - 1.700
R-factor	0.18572
Rwork	0.184
R-free	0.21665
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qjv
RMSD bond length	0.007
RMSD bond angle	1.003
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5.2.0005)
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.320	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.065	0.282
Number of reflections	91245
<I/σ(I)>	15	4.6
Completeness [%]	100.0	100
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.6 M Ammonium sulfate, 0.1 M MES pH 6.5, 10% v/v Dioxane, VAPOR DIFFUSION, HANGING DROP, temperature 293K