5UI4

Structure of NME1 covalently conjugated to imidazole fluorosulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-12-12
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	60.462, 68.058, 69.682
Unit cell angles	113.65, 98.20, 112.46

Refinement procedure

Resolution	59.810 - 2.750
R-factor	0.19493
Rwork	0.193
R-free	0.22314
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hve
RMSD bond length	0.008
RMSD bond angle	1.202
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.810	2.900
High resolution limit [Å]	2.750	2.750
Rpim	0.101	0.606
Number of reflections	22132
<I/σ(I)>	7.7	1.4
Completeness [%]	96.7	95.9
Redundancy	2.6	2.6
CC(1/2)	0.990	0.630

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	4.7 mg/mL solution protein-fluorosulfate conjugate combined with solution containing 0.2 M NaCl, 0.1 M HEPES pH 7.5 and 30% (v/v) PEG400 in sitting drops. Crystals frozen in LN2 stream without additional cryoprotectant