5ERU

Ternary complex of GephE - ADP - Molybdenum cluster

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	2015-10-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.6187
Spacegroup name	I 2 2 2
Unit cell lengths	87.680, 99.100, 113.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.840 - 1.600
R-factor	0.1487
Rwork	0.147
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pd0
RMSD bond length	0.006
RMSD bond angle	1.171
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.520	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.093	1.724
Number of reflections	65106
<I/σ(I)>	19.2	2.1
Completeness [%]	100.0	100
Redundancy	20.5	20.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M sodium acetate, 0.02 M calcium chloride, 24% MPD