7DQ9

Crystal structure of a type-A feruloyl esterase from gut Alistipes shahii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2020-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	45.469, 75.545, 161.021
Unit cell angles	90.00, 92.34, 90.00

Refinement procedure

Resolution	45.431 - 1.702
R-factor	0.1681
Rwork	0.166
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uhh
Data scaling software	HKL-2000 (3.27)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	3.660	1.760
High resolution limit [Å]	1.700	2.910	1.700
Rmerge	0.054	0.036	0.274
Rmeas	0.059	0.039	0.303
Rpim	0.023	0.015	0.126
Total number of observations	737979
Number of reflections	116510	11508	11902
<I/σ(I)>	7.1
Completeness [%]	97.9	96.2	99.9
Redundancy	6.3	6.2	5.6
CC(1/2)		0.999	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.42	293.15	0.1 M Bistris propane (pH 7.42), 22% PEG3350, 0.2M Potassium thiocyanate