5HUQ

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

Replaces:  4YNS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-09
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0782
Spacegroup name	P 41 21 2
Unit cell lengths	111.277, 111.277, 306.181
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.000
R-factor	0.2024
Rwork	0.201
R-free	0.23420
RMSD bond length	0.013
RMSD bond angle	1.886
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.050
High resolution limit [Å]	3.000	8.090	3.000
Rmerge	0.158	0.051
Rmeas	0.166	0.053
Rpim	0.052	0.015	0.320
Total number of observations	421939
Number of reflections	39494
<I/σ(I)>	6.8
Completeness [%]	100.0	100	100
Redundancy	10.7	12.6	10.6
CC(1/2)		0.999	0.856

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M bis-Tris buffer, pH 6.5, with 2 M (NH3)2SO4