6NL2

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	73.322, 95.696, 181.624
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.270 - 1.920
R-factor	0.1608
Rwork	0.160
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x0o
RMSD bond length	0.031
RMSD bond angle	2.648
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.540	1.950
High resolution limit [Å]	1.920	1.920
Rmerge	0.090	0.236
Rmeas	0.096	0.254
Rpim	0.035	0.093
Number of reflections	98322	4819
<I/σ(I)>	15.8	7
Completeness [%]	100.0	100
Redundancy	7.5	7.5
CC(1/2)	0.996	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.16 M magnesium chloride hexahydrate, 0.08 M Tris hydrochloride, pH 8.5, 24% w/v PEG4000, 20% v/v glycerol