7XWN

structure of patulin-detoxifying enzyme Y155F/V187K with NADPH and substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	LIQUID ANODE
Source details	BRUKER METALJET
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-11-16
Detector	BRUKER PHOTON 100
Wavelength(s)	1.34138
Spacegroup name	P 1 21 1
Unit cell lengths	84.456, 64.602, 88.457
Unit cell angles	90.00, 106.83, 90.00

Refinement procedure

Resolution	35.430 - 2.100
R-factor	0.202
Rwork	0.198
R-free	0.27060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xwi
RMSD bond length	0.009
RMSD bond angle	1.651
Data reduction software	SAINT
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.430	2.130
High resolution limit [Å]	2.100	2.100
Rmerge	0.171	0.450
Number of reflections	53524	2198
<I/σ(I)>	5.36
Completeness [%]	99.4
Redundancy	3.99

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	22-23% PEG Smear Broad, 0.1 M MES pH 6.5