4XKY

Structure of dihydrodipicolinate synthase from the commensal bacterium Bacteroides thetaiotaomicron at 2.1 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-08-24
Detector	RAYONIX MX300HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	67.903, 91.988, 208.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.620 - 2.100
R-factor	0.18647
Rwork	0.185
R-free	0.22054
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.528
Data reduction software	HKL-2000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.091	0.037	0.718
Rmeas	0.097	0.039	0.765
Rpim	0.034	0.014	0.264
Total number of observations	616664
Number of reflections	76582
<I/σ(I)>	6
Completeness [%]	99.8	99.8	100
Redundancy	8.1	7.7	8.3
CC(1/2)		0.998	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.8 M Sodium Chloride, 0.1 M Succinate pH 7, 0.1 M Acetate pH 4.6, 15% PEG3350