6XRC

Apo NIS synthetase DesD variant R306Q

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	80
Detector technology	CMOS
Collection date	2016-11-30
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 2 21 21
Unit cell lengths	74.417, 98.921, 183.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.470 - 2.450
Rwork	0.200
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nl2
RMSD bond length	0.013
RMSD bond angle	1.817
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.120	2.530
High resolution limit [Å]	2.450	2.450
Rmerge	0.153	0.534
Rmeas	0.172
Rpim	0.063
Number of reflections	50570	4574
<I/σ(I)>	7.7	3.4
Completeness [%]	99.9
Redundancy	7.4
CC(1/2)	0.993	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.08 mM Tris-HCl, pH 8.5, 160 mM magnesium chloride, 24% PEG4000, 20% glycerol