6ZX3

OMPD-domain of human UMPS in complex with 6-thiocarboxamido-UMP at 1.15 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	2018-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97630
Spacegroup name	C 2 2 21
Unit cell lengths	77.460, 116.110, 62.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.720 - 1.150
R-factor	0.1275
Rwork	0.126
R-free	0.14990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcd
RMSD bond length	0.008
RMSD bond angle	1.509
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]	19.720	20.000	1.200
High resolution limit [Å]	1.150	10.000	1.150
Rmerge	0.070	0.025	0.747
Rmeas	0.076	0.028	0.843
Total number of observations	623504
Number of reflections	98750	150	11397
<I/σ(I)>	13.61	49.54	2.08
Completeness [%]	99.4	94.9	96.7
Redundancy	6.314	5.013	4.659
CC(1/2)	0.999	0.998	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Crystallization: 100 mM Tris/HCl pH 8.0, 1.8 - 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol Soaking: 100 mM Tris/HCl pH 8.0, 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 12.5 mM TCA-UMP Cryo-protection: 100 mM Tris/HCl pH 8.0, 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 12.5 mM TCA-UMP, 1 M L-proline