8H7E

Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) at 2.0 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-02-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	47.342, 61.391, 135.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.000
R-factor	0.21967
Rwork	0.217
R-free	0.26624
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8h7c
RMSD bond length	0.010
RMSD bond angle	1.235
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.104	0.053	0.664
Rmeas	0.109	0.056	0.701
Rpim	0.031	0.016	0.218
Total number of observations	141588
Number of reflections	12201	771	414
<I/σ(I)>	5.4
Completeness [%]	88.3	100	59.9
Redundancy	11.6	11.8	9.6
CC(1/2)		1.000	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	293	0.1M Tris, 0.2M ammonium acetate, 15% PEG 3350 (After crystallization, ferric enterobactin was added.)