6U01

Dihydrodipicolinate synthase (DHDPS) from C.jejuni, N84D mutant with pyruvate bound in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-30
Detector	RAYONIX MX300HE
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	84.990, 231.420, 200.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.436 - 1.870
R-factor	0.191
Rwork	0.189
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ly8
RMSD bond length	0.004
RMSD bond angle	0.798
Data scaling software	XSCALE (3.25)
Phasing software	PHENIX
Refinement software	PHENIX (dev_2398)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.436	43.436	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.094	0.055	0.567
Rmeas	0.112	0.066	0.670
Total number of observations	554299
Number of reflections	161269	1899	11909
<I/σ(I)>	7.85	15.57	2.06
Completeness [%]	99.2	95.2	99.9
Redundancy	3.437	3.215	3.505
CC(1/2)	0.992	0.993	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.4	288.15	0.7 M Magnesium acetate, 10 % PEG8000 0.1 M Sodium acetate (pH 7.4)