3M81

Crystal structure of Acetyl xylan esterase (TM0077) from THERMOTOGA MARITIMA at 2.50 A resolution (native apo structure)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-02
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	103.460, 103.790, 221.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.795 - 2.500
R-factor	0.169
Rwork	0.167
R-free	0.21200
Structure solution method	MR
Starting model (for MR)	1vlq
RMSD bond length	0.017
RMSD bond angle	1.469
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.795	48.795	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.207	0.011	0.011
Number of reflections	83045	1041	6082
<I/σ(I)>	14.37	45.8	2.9
Completeness [%]	100.0	98.5	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	277	0.2000M CaAcetate, 20.0000% PEG-3350, No Buffer pH 7.3, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K