5FDF

Crystal structure of the monoclinic form of Thermotoga maritima Acetyl Esterase TM0077 (apo structure) at 1.76 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	2014-09-23
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	89.760, 116.200, 103.290
Unit cell angles	90.00, 109.97, 90.00

Refinement procedure

Resolution	39.960 - 1.760
R-factor	0.1615
Rwork	0.160
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vlq
RMSD bond length	0.019
RMSD bond angle	1.855
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.1)
Phasing software	AMoRE
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.960	39.960	1.790
High resolution limit [Å]	1.760	9.640	1.760
Rmerge	0.115	0.047	0.980
Rpim	0.047	0.020	0.414
Total number of observations	1297873	8326	59494
Number of reflections	194397
<I/σ(I)>	11.5	31	1.9
Completeness [%]	98.8	98.4	96.6
Redundancy	6.7	6.7	6.3
CC(1/2)	0.997	0.997	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.05 M Ammonium sulfate, 0.05 M BIS-TRIS pH 6.5 and 30% (V/V) Pentaerythritol ethoxylate (15/4 EO/OH)