8H7D

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	CCD
Collection date	2017-12-23
Detector	ADSC QUANTUM 270
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	47.986, 61.928, 127.639
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.24845
Rwork	0.246
R-free	0.30255
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8h7c
RMSD bond length	0.011
RMSD bond angle	1.325
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	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.142	0.078	0.952
Rmeas	0.147	0.082	0.995
Rpim	0.040	0.022	0.285
Number of reflections	10016	1081	974
<I/σ(I)>	6.1
Completeness [%]	99.9	99.4	100
Redundancy	13.3	13.2	11.9
CC(1/2)		0.998	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris, 0.2M ammonium acetate, 20% PEG 3350