5ZQ4

PDE-Ubi-ADPr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	193
Detector technology	PIXEL
Collection date	2018-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	95.417, 55.384, 98.435
Unit cell angles	90.00, 110.22, 90.00

Refinement procedure

Resolution	48.428 - 2.217
R-factor	0.1831
Rwork	0.181
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zq5
RMSD bond length	0.008
RMSD bond angle	1.112
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.270
High resolution limit [Å]	2.200	2.230
Rmerge	0.092
Rmeas	0.102	0.587
Rpim	0.042	0.234
Number of reflections	47640
<I/σ(I)>	24.8
Completeness [%]	99.4
Redundancy	5.6
CC(1/2)	0.990	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 10000, Bicine