5HFN

Crystal structure of a loop truncation variant of Thermotoga maritima Acetyl Esterase TM0077 (apo structure) at 2.75 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-06-16
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	155.080, 155.080, 165.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.090 - 2.750
R-factor	0.1997
Rwork	0.198
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fdf
RMSD bond length	0.019
RMSD bond angle	1.816
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.30)
Phasing software	MOLREP
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.090	52.090	2.820
High resolution limit [Å]	2.750	12.300	2.750
Rmerge	0.145	0.035	1.174
Rpim	0.046	0.012	0.408
Total number of observations	632921	8276	39151
Number of reflections	60062
<I/σ(I)>	14.7	41	2.2
Completeness [%]	100.0	98.9	100
Redundancy	10.5	11	8.9
CC(1/2)	0.997	0.993	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	Reservoir solution is composed of 35%(V/V) Pentaerythritolpropoxylate (5/4 PO/OH), 200mM potassium chloride, 50mM HEPES pH 7.5