6YWT

Human OMPD-domain of UMPS (K314AcK) in complex with 6-hydroxy-UMP at 1.05 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	2019-05-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.82660
Spacegroup name	C 2 2 21
Unit cell lengths	77.390, 116.840, 62.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 1.050
R-factor	0.1215
Rwork	0.121
R-free	0.13910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qcd
RMSD bond length	0.011
RMSD bond angle	1.783
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]	19.700	20.000	1.100
High resolution limit [Å]	1.050	10.000	1.050
Rmerge	0.062	0.027	1.095
Rmeas	0.067	0.031	1.200
Total number of observations	866329
Number of reflections	130413	148	16784
<I/σ(I)>	14.9	56.53	1.91
Completeness [%]	99.9	93.7	99.7
Redundancy	6.643	4.622	5.978
CC(1/2)	1.000	0.997	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Crystallization: 100 mM Tris/HCl pH 7.8, 1.6 - 1.8 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 5mg/mL OMPD, 12 mM BMP Cryo-protection: 100 mM Tris/HCl pH 7.8, 2.0 M Ammonium sulfate, 10 mM Glutathion, 5% (v/v) Glycerol, 12 mM BMP, 2 M L-proline