6ZX1

OMPD-domain of human UMPS in complex with 6-Aza-UMP at 1.0 Angstroms resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.72930
Spacegroup name	C 2 2 21
Unit cell lengths	77.670, 116.570, 61.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.680 - 1.000
R-factor	0.1228
Rwork	0.122
R-free	0.13760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcd
RMSD bond length	0.010
RMSD bond angle	1.675
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.680	20.000	1.050
High resolution limit [Å]	1.000	10.000	1.000
Rmerge	0.045	0.013	0.786
Rmeas	0.052	0.016	0.909
Total number of observations	568217
Number of reflections	147538	128	20165
<I/σ(I)>	14.65	61.91	1.78
Completeness [%]	97.7	81	98.8
Redundancy	3.851	3.211	3.813
CC(1/2)	1.000	0.999	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Crystallization: 100 mM Tris/HCl pH 8.0, 1.6 - 1.8 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol Cryo-protection: 100 mM Tris/HCl pH 8.0, 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 1 M L-proline, 25 mM 6-Aza-UMP