2NTQ

Crystal structure of pectin methylesterase in complex with hexasaccharide VII

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2006-05-11
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	51.193, 85.018, 97.514
Unit cell angles	90.00, 93.43, 90.00

Refinement procedure

Resolution	97.130 - 1.800
R-factor	0.18124
Rwork	0.180
R-free	0.21127
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1qjv
RMSD bond length	0.008
RMSD bond angle	1.028
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]	97.130	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.110	0.384
Number of reflections	77283
<I/σ(I)>	16.2	5.3
Completeness [%]	100.0	100
Redundancy	7.3	7.4

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