1X91

Crystal structure of mutant form A of a pectin methylesterase inhibitor from Arabidopsis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-04-18
Detector	ADSC QUANTUM 4
Wavelength(s)	0.933
Spacegroup name	C 1 2 1
Unit cell lengths	108.399, 62.440, 23.338
Unit cell angles	90.00, 94.05, 90.00

Refinement procedure

Resolution	54.230 - 1.500
R-factor	0.185
Rwork	0.184
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1X90 CHAIN A
RMSD bond length	0.017
RMSD bond angle	1.510
Data reduction software	XDS (V. DEC. 2003)
Data scaling software	XDS (Version Dec. 2003)
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.230	1.540
High resolution limit [Å]	1.500	1.500
Rmerge	0.053	0.358
Number of reflections	24884
<I/σ(I)>	15.4	3.6
Completeness [%]	99.8	98.7
Redundancy	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	0.2M (NH4)2SO4, 0.3M Na/K tartrate, 0.1M Na citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K