8BPP

crystal structure of N-ethylmaleimide reductase (nemA) from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	77
Detector technology	PIXEL
Collection date	2021-10-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	128.488, 142.069, 87.871
Unit cell angles	90.00, 107.02, 90.00

Refinement procedure

Resolution	19.900 - 3.100
R-factor	0.2321
Rwork	0.230
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p7y
Data reduction software	XDS (Built=20200417)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.900	19.896	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.078	1.111
Rmeas	0.278	0.085	1.209
Rpim	0.109	0.033	0.470
Total number of observations		5039	25874
Number of reflections	27219	782	3971
<I/σ(I)>	6.2	16.3	2
Completeness [%]	99.4	88.1	100
Redundancy	6.5	6.4	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	288.15	175 mM malic acid, 18% PEG 3350