8H7C

Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) - Pt derivative

Experimental procedure

Experimental method	MAD
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	2018-11-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.073, 1.069, 1.045
Spacegroup name	C 2 2 21
Unit cell lengths	47.986, 61.468, 128.991
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.150
R-factor	0.2347
Rwork	0.233
R-free	0.27040
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.265
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.075	0.035	0.500
Rmeas	0.078	0.037	0.532
Rpim	0.022	0.011	0.174
Total number of observations	119496
Number of reflections	10257	612	375
<I/σ(I)>	5.5
Completeness [%]	95.5	100	71.6
Redundancy	11.7	11.8	7.8
CC(1/2)		1.000	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.9	293	0.1M Tris, 0.2M ammonium acetate, 8% PEG 3350 (soaking in 10mM K2PtCl4 for 1 day)