6BWO

LarC2, the C-terminal domain of a cyclometallase involved in the synthesis of the NPN cofactor of lactate racemase, apo form

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	PIXEL
Collection date	2017-02-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.127
Spacegroup name	P 21 3
Unit cell lengths	96.900, 96.900, 96.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.559 - 2.030
R-factor	0.1519
Rwork	0.140
R-free	0.19350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in house SAD model
RMSD bond length	0.009
RMSD bond angle	0.911
Data reduction software	XDS (2.99)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.12-2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.330	43.330	2.080
High resolution limit [Å]	2.030	9.070	2.030
Rmerge	0.103	0.039	0.908
Rmeas	0.112	0.043	0.992
Rpim	0.044	0.017	0.395
Total number of observations	124437
Number of reflections	19861	249	1440
<I/σ(I)>	12
Completeness [%]	99.6	97	97.8
Redundancy	6.3	5.8	6.2
CC(1/2)	0.997	0.998	0.553

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294.15	0.13 ul ~13 mg/ml LarC (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 0.13 ul of reservoir solution. Sitting drop reservoir contained 100 ul of 0.15 M DL-Malic acid, 20% w/v Polyethylene glycol 3,350. Crystal grew within a week. The crystal was soaked for 1 minute in 25% Polyethylene glycol 400, 75% reservoir solution.