5TZ6

Crystal Structure of CurJ Dehydratase H978F Inactive Mutant In Complex with Compound 21

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	47.550, 70.584, 176.018
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.905 - 2.400
R-factor	0.2021
Rwork	0.199
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kg8
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.905	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	23985
<I/σ(I)>	18.08	2.07
Completeness [%]	100.0	100
Redundancy	12.6	12.9
CC(1/2)	0.999	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	18% peg 3350, 5% 1,4 butanediol, 250mm nacl, 100mm bis-tris propane ph 6.5