6SMF

THE CRYSTAL STRUCTURE OF TYPE II DEHYDROQUINASE FROM ZYMOMONAS MOBILIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-06
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915890
Spacegroup name	H 3
Unit cell lengths	133.627, 133.627, 101.670
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.900 - 2.343
R-factor	0.1667
Rwork	0.164
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lwz
RMSD bond length	0.013
RMSD bond angle	1.805
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	66.900	66.900	2.481
High resolution limit [Å]	2.343	6.709	2.343
Rmerge	0.045	0.021	1.176
Rmeas	0.050	0.023	1.301
Rpim	0.022	0.010	0.556
Number of reflections	24281	1212	1215
<I/σ(I)>	18.4	57.9	1.4
Completeness [%]	94.0	100	52.5
Redundancy	5.3	5.5	5.5
CC(1/2)	1.000	1.000	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	15% PEG 8000, 0.1 M HEPES pH 7.5