7XRT

Bacteroides thetaiotaomicron ferulic acid esterase (BT_4077)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979183
Spacegroup name	P 21 21 21
Unit cell lengths	113.385, 160.164, 192.056
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.351 - 2.007
R-factor	0.153
Rwork	0.152
R-free	0.17150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vol
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.076	0.038	0.675
Rmeas	0.079	0.040	0.704
Rpim	0.022	0.012	0.198
Total number of observations	2788140
Number of reflections	229659	23860	22521
<I/σ(I)>	10.3
Completeness [%]	98.9	99.3	98.1
Redundancy	12.1	11.1	11.4
CC(1/2)		0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293.15	0.04 M Sodium cacodylate trihydrate (pH 6.0), 60% (v/v) MPD, 0.04 M potassium chloride, 0.012 M Spermine tetrahydrochloride, 0.02 M Trimethylamine hydrochloride