8ZU5

Crystal Structure of Methyl parathion hydrolase mutant A66D/I143V/I145L/Q272D/S279A/

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-16
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9781
Spacegroup name	C 1 2 1
Unit cell lengths	58.801, 83.719, 115.492
Unit cell angles	90.00, 94.33, 90.00

Refinement procedure

Resolution	29.320 - 1.830
R-factor	0.2096
Rwork	0.208
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	6.469
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.184	0.108	0.851
Rmeas	0.204	0.120	0.947
Rpim	0.086	0.050	0.407
Total number of observations	269800
Number of reflections	48782	2498	2386
<I/σ(I)>	4.5
Completeness [%]	98.8	98.5	99.1
Redundancy	5.5	5.7	5.1
CC(1/2)	0.953	0.988	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	25% PEG 3350,0.1 M Tris pH 8.6, 0.2 M NaCl