7XRV

Bacteroides thetaiotaomicron ferulic acid esterase - S150A (BT_4077-S150A) complex with trans-methylferulate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-09
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	146.854, 153.548, 165.548
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.859 - 2.713
R-factor	0.1801
Rwork	0.179
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xrt
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	PHASES
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	109.860	109.860	2.860
High resolution limit [Å]	2.710	8.580	2.710
Rmerge	0.227	0.079	1.068
Rmeas	0.241	0.083	1.138
Rpim	0.080	0.025	0.392
Total number of observations	969467	37026	120484
Number of reflections	101667	3480	14701
<I/σ(I)>	10.8	21.5	2.9
Completeness [%]	99.9	99.8	100
Redundancy	9.5	10.6	8.2
CC(1/2)	0.958	0.997	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293.15	0.16 M succinic acid (pH 7.0), 16% (w/v) PEG3350, 0.2 M sodium iodide, 0.012 M Spermine tetrahydrochloride