5UY1

X-ray crystal structure of apo Halotag

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	69.077, 94.628, 99.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.1885
Rwork	0.188
R-free	0.19590
RMSD bond length	0.004
RMSD bond angle	0.997
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	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.069	0.026	0.793
Rmeas	0.074	0.028	0.859
Rpim	0.028	0.011	0.325
Total number of observations	1023559
Number of reflections	144106
<I/σ(I)>	8
Completeness [%]	99.9	99.7	99.5
Redundancy	7.1	7.1	6.7
CC(1/2)		0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	NaCl, Ammonium Sulfate