8AEP

Reductase domain of the carboxylate reductase of Neurospora crassa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.87313
Spacegroup name	P 1 21 1
Unit cell lengths	56.235, 137.487, 66.513
Unit cell angles	90.00, 112.33, 90.00

Refinement procedure

Resolution	48.651 - 2.300
Rwork	0.200
R-free	0.25860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5msp
RMSD bond length	0.009
RMSD bond angle	1.486
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.651	48.650	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.191	0.055	0.704
Rmeas	0.257	0.075	0.949
Rpim	0.171	0.050	0.631
Number of reflections	41333	732	4059
<I/σ(I)>	5.8
Completeness [%]	99.7
Redundancy	3.8	3.5	3.9
CC(1/2)	0.980	0.995	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289.15	Crystals were grown by mixing 0.5 microL 0.2 M ammonia sulphate, 0.1 M BisTRIS pH 5.5 and 25 percent PEG 3350 with 0.5 microL 18.00 mg per mL NcCAR R-domain in 50 mM MES buffer pH pH 7.0 containing 10 mM magnesium chloride, 150 mM sodium chloride and 1 mM DTT. Crystals appeared after 6-9 weeks under vapor batch conditions.