4FER

Crystal structure of Bacillus Subtilis expansin (EXLX1) in complex with cellohexaose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2010-10-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 31
Unit cell lengths	58.205, 58.205, 147.277
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.846 - 2.099
R-factor	0.169
Rwork	0.167
R-free	0.20550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.195
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7.3_928)
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.000	2.370	2.140
High resolution limit [Å]	2.100	2.310	2.100
Number of reflections	32507
Completeness [%]	99.6	100	99.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	EXLX1 was concentrated to 30 mg/ml in 25 mM HEPES pH 7.5 in the presence of 5 mM cellohexaose. Precipitant used was 0.1 M sodium acetate pH 4.6, 2 M ammonium sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 293K