5UXZ

X-ray crystal structure of Halotag bound to the P9 benzothiadiazole fluorogenic ligand

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	49.939, 69.124, 83.904
Unit cell angles	90.00, 94.67, 90.00

Refinement procedure

Resolution	50.000 - 1.920
R-factor	0.2696
Rwork	0.269
R-free	0.28710
RMSD bond length	0.005
RMSD bond angle	0.960
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.920	5.210	1.920
Rmerge	0.094	0.116	0.511
Rmeas	0.110	0.137	0.606
Rpim	0.057	0.072	0.321
Total number of observations	156567
Number of reflections	42358
<I/σ(I)>	11.7
Completeness [%]	97.2	99.6	84.9
Redundancy	3.7	3.7	3.2
CC(1/2)		0.898	0.761

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.6	293	PEG 4000, Ammonium Acetate