6YVN

Human OMPD-domain of UMPS in complex with the substrate OMP at 1.25 Angstroms resolution, 2.84 MGy exposure

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	2018-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.82660
Spacegroup name	C 2 2 21
Unit cell lengths	77.360, 116.880, 61.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.690 - 1.250
R-factor	0.1346
Rwork	0.133
R-free	0.16220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcd
RMSD bond length	0.008
RMSD bond angle	1.475
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]	19.690	20.000	1.300
High resolution limit [Å]	1.250	10.000	1.250
Rmerge	0.084	0.017	1.685
Rmeas	0.091	0.019	1.822
Total number of observations	529556
Number of reflections	77643	155	8540
<I/σ(I)>	14.81	82.32	1.37
Completeness [%]	99.8	98.1	99.8
Redundancy	6.82	5.123	6.841
CC(1/2)	1.000	1.000	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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