8S6D

Fumonisin B1 esterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	I 2 2 2
Unit cell lengths	85.308, 106.217, 117.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.110 - 2.241
R-factor	0.1824
Rwork	0.181
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.596
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	autoPROC (1.0.5 (20230726))
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.110	2.321
High resolution limit [Å]	2.241	2.241
Rmerge	0.038	0.259
Rmeas	0.053	0.367
Rpim	0.038	0.259
Number of reflections	24938	2246
<I/σ(I)>	11.83	2.72
Completeness [%]	95.6
Redundancy	2
CC(1/2)	0.995	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15 w/v % PEG 6000, 100 mM potassium chloride, 100 mM HEPES