3M83

Crystal structure of Acetyl xylan esterase (TM0077) from THERMOTOGA MARITIMA at 2.12 A resolution (paraoxon inhibitor complex 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	103.797, 104.431, 221.644
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.970 - 2.120
R-factor	0.169
Rwork	0.168
R-free	0.20500
Structure solution method	MR
Starting model (for MR)	1vlq
RMSD bond length	0.015
RMSD bond angle	1.437
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]	48.970	48.970	2.180
High resolution limit [Å]	2.120	9.480	2.120
Rmerge	0.095	0.033	0.519
Number of reflections	123070	1684	5355
<I/σ(I)>	15.26	35.7	2.2
Completeness [%]	89.8	98.9	53.5

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, Additive: 0.004 M diethyl p-nitrophenyl phosphate (paraoxon), NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K