4XTD

Structure of the covalent intermediate E-XMP* of the IMP dehydrogenase of Ashbya gossypii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97926
Spacegroup name	P 4
Unit cell lengths	117.201, 117.201, 56.095
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.454 - 2.050
R-factor	0.1849
Rwork	0.183
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4avf
RMSD bond length	0.003
RMSD bond angle	0.668
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1839))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.450	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.130	2.222
Number of reflections	48129
<I/σ(I)>	12.84	1.23
Completeness [%]	100.0	100
Redundancy	13.3	13.2
CC(1/2)		0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	25% (v/v) 1,2 propanediol, 0.1 M phosphate citrate pH 4.2, 5% (w/v) PEG-3000, 10% (v/v) glycerol