7BFN

Apo form of Thermogutta terrifontis esterase 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	56.210, 67.700, 74.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.850 - 1.700
R-factor	0.2321
Rwork	0.231
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ao9
RMSD bond length	0.005
RMSD bond angle	0.815
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.850	1.761
High resolution limit [Å]	1.700	1.700
Number of reflections	31810	2990
<I/σ(I)>	13.71	1.07
Completeness [%]	98.7	94.94
Redundancy	12.8	9.5
CC(1/2)	0.998	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	50 mM HEPES, 25% PEG 3350