6C1W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	69.365, 157.897, 158.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.545 - 2.398
R-factor	0.2091
Rwork	0.206
R-free	0.26270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5huq
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.133	0.070
Rmeas	0.138	0.073
Rpim	0.043	0.020	0.484
Total number of observations	907118
Number of reflections	68698	7291	6669
<I/σ(I)>	6
Completeness [%]	99.2	99.7	97.7
Redundancy	13.2	13.6	11.3
CC(1/2)		0.998	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M bis-Tris buffer, pH 6.5, with 2 M (NH4)2SO4