8EZF

A tethered niacin-derived pincer complex with a nickel-carbon or sulfite-carbon bond in lactate racemase R98A/R100A variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	42.840, 79.913, 121.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 2.150
R-factor	0.1892
Rwork	0.186
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5huq
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.970	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.210	1.100
Rpim	0.079	0.450
Number of reflections	23345	1921
<I/σ(I)>	10	1.4
Completeness [%]	100.0	99.8
Redundancy	7.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	100 mM Sodium HEPES/MOPS (pH 7.5), 60 mM Magnesium chloride hexahydrate, 60 mM Calcium chloride dihydrate, 20% Ethylene glycol and 10% PEG 8000