7U6H

HalD with ornithine and alpha-ketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	194
Detector technology	PIXEL
Collection date	2019-11-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11
Spacegroup name	P 1
Unit cell lengths	72.050, 73.226, 73.176
Unit cell angles	66.24, 75.80, 85.28

Refinement procedure

Resolution	69.837 - 2.000
R-factor	0.1787
Rwork	0.177
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nie
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.840	69.840	2.040
High resolution limit [Å]	2.000	10.770	2.000
Rmerge	0.134	0.037	2.276
Rmeas	0.144	0.040	2.472
Rpim	0.054	0.014	0.956
Total number of observations	620910	4481	28725
Number of reflections	87446	578	4414
<I/σ(I)>	8.8	31.1	1.1
Completeness [%]	97.5	99.7	96.1
Redundancy	7.1	7.8	6.5
CC(1/2)	0.998	0.999	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	Equal volumes of protein solution (PkHalD (6 mg/ml), ornithine (3 mM), alpha-ketoglutarate (3 mM, pH7)) and reservoir solution (MES buffer (100 mM, pH 6.2), 25% (w/v) PEG 550 MME were mixed