7OYF

Crystal structure of depupylase Dop in complex with Pup and ADP/trifluoromagnesate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	106.334, 106.334, 107.384
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.650 - 1.880
R-factor	0.1605
Rwork	0.159
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lrt
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.650	47.650	1.920
High resolution limit [Å]	1.880	9.020	1.880
Rmerge	0.131	0.043	1.720
Rmeas	0.134	0.044	1.765
Rpim	0.030	0.010	0.396
Total number of observations	1162247	10642	72612
Number of reflections	57471	598	3674
<I/σ(I)>	15.5	48.9	2.1
Completeness [%]	100.0	99.6	100
Redundancy	20.2	17.8	19.8
CC(1/2)	0.999	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	100 mM Tris-acetate pH 7.0-8.5, 10 mM ADP, 40 mM MgCl2, 16 mM NaF, 4 mM BeSO4 and 0.75-1.0 M KH2PO4