5K9Y

Crystal structure of a thermophilic xylanase A from Bacillus subtilis 1A1 quadruple mutant Q7H/G13R/S22P/S179C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.5497
Spacegroup name	P 1 21 1
Unit cell lengths	44.178, 52.002, 72.474
Unit cell angles	90.00, 91.28, 90.00

Refinement procedure

Resolution	20.330 - 2.200
R-factor	0.1871
Rwork	0.184
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xxn
RMSD bond length	0.006
RMSD bond angle	1.031
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.247	42.247	2.320
High resolution limit [Å]	2.200	6.960	2.200
Rmerge		0.081	0.197
Number of reflections	16886
<I/σ(I)>	9.1	3.9	3.5
Completeness [%]	100.0	99.7	100
Redundancy	3.6	3.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	0.1 M HEPES and 0.6 M sodium tartrate