6ZX0

OMPD-domain of human UMPS in complex with the substrate OMP at 1.25 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)	0.76530
Spacegroup name	C 2 2 21
Unit cell lengths	77.766, 116.906, 62.047
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.520 - 1.250
R-factor	0.1174
Rwork	0.116
R-free	0.13680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcd
RMSD bond length	0.007
RMSD bond angle	1.455
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]	58.520	58.520	1.150
High resolution limit [Å]	1.100	20.000	1.100
Rmerge	0.071	0.019	1.109
Rmeas	0.077	0.022	1.202
Total number of observations	770650
Number of reflections	114383	23	14173
<I/σ(I)>	13.53	42.88	1.89
Completeness [%]	100.0	85.2	100
Redundancy	6.737	2.87	6.792
CC(1/2)	0.999	0.999	0.729

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	293	Crystallization: 100 mM Tris/HCl pH 8.0, 1.9 - 2.1 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, 50 mM OMP Cryo-protection: 100 mM Tris/HCl pH 8.0, 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 50 mM OMP