8BPQ

crystal structure of N-ethylmaleimide reductase with mutation Y187F (nemA Y187F) from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2022-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.88560
Spacegroup name	P 32
Unit cell lengths	96.062, 96.062, 100.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.270 - 2.300
R-factor	0.1955
Rwork	0.193
R-free	0.24460
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]	24.271	24.271	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.150	1.222
Rmeas	0.467	0.159	1.285
Rpim	0.148	0.053	0.396
Total number of observations		9113	47747
Number of reflections	45797	1082	4566
<I/σ(I)>	6.4	12	2.4
Completeness [%]	99.9	98.1	100
Redundancy	9.9	8.4	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	288.15	0.2 M Potassium bromide, 0.2 M Potassium thiocyanate, 0.1 M Tris pH 7.8, 3 % w/v PGA (Na+ form, LM) 2 % w/v PEG 3350 5 mM Tb-XO4