8Z6Y

Medium-chain dehydrogenase/reductase MrADH mutant-V164K&V221A&H333K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	150
Detector technology	PIXEL
Collection date	2023-11-21
Detector	Bruker PHOTON II
Wavelength(s)	1.54178
Spacegroup name	P 62 2 2
Unit cell lengths	95.690, 95.690, 199.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.850 - 2.870
R-factor	0.21888
Rwork	0.216
R-free	0.26668
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.249
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.850	3.030
High resolution limit [Å]	2.870	2.870
Rmerge	0.168	1.047
Rpim	0.067	0.483
Number of reflections	12964	1832
<I/σ(I)>	13
Completeness [%]	100.0
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289.2	Imidazole, PEG 20000, Isopropanol