6RQA

Crystal structure of the iminosuccinate reductase of Paracoccus denitrificans in complex with NAD+

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]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	50.386, 72.407, 164.266
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 2.560
R-factor	0.1813
Rwork	0.176
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1omo
RMSD bond length	0.004
RMSD bond angle	0.517
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.400	29.401	2.700
High resolution limit [Å]	2.560	8.100	2.560
Rmerge	0.097	0.042	0.527
Rmeas	0.105	0.046	0.573
Rpim	0.041	0.019	0.224
Total number of observations		3817	18723
Number of reflections	20152	713	2893
<I/σ(I)>	12.6	28.7	3.3
Completeness [%]	99.9	98	100
Redundancy	6.5	5.4	6.5
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.9	289	His-tagged iminosuccinate reductase (10 mg/ml) in buffer containing 25 mM Tris-HCl (pH 8.0), 100 mM NaCl, 1 mM MgCl2, 0.1 mM DTT, 5 mM Tb-Xo4, and 5 mM NAD+ was mixed in a ratio of 1:1 with crystallization buffer containing 200 mM Mg(NO3)2 and 20% (w/v) PEG3350 (pH 5.9).