7TMB

Crystal Structure of N-ethylmaleimide reductase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	131.307, 223.870, 223.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.540 - 2.100
R-factor	0.1943
Rwork	0.192
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p62
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4474)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.240	49.240	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.125	0.035	0.840
Total number of observations	1290315	8061	61440
Number of reflections	190392	1271	9341
<I/σ(I)>	10	27.1	2.1
Completeness [%]	100.0	98.4	99.9
Redundancy	6.8	6.3	6.6
CC(1/2)	0.998	0.999	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Index H10: 20 % (w/v) PEG 3350, 0.2 M Sodium citrate tribasic dihydrate, KlpnC.00093.a.B1.PS39081 at 18.3 mg/mL, Tray: plate 12226 well H10 drop 1, Puck: PSL0405, Cryo: 80% crystallant and 20% PEG 200,