6MQH

Crystal structure of 4-hydroxy-tetrahydrodipicolinate synthase (HTPA synthase) from Burkholderia mallei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	150.870, 53.930, 78.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.474 - 1.700
R-factor	0.1683
Rwork	0.168
R-free	0.19480
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.474	44.474	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.061	0.032	0.482
Rmeas	0.067	0.035	0.526
Number of reflections	71091	909	5203
<I/σ(I)>	19.01	42.87	3.99
Completeness [%]	99.5	98.4	100
Redundancy	6.081	5.221	6.157
CC(1/2)	0.999	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	23.87 mg/mL BumaA.01563.a.B1.PW38480 + 5 mM AMPPNP + 5 mM magnesium chloride against Molecular Dimensions Morpheus screen, E3 (10% w/v PEG4000, 20% v/v glycerol, 30 mM diethyleneglycol, 30 mM triethyleneglycol, 30 mM tetraethyleneglycol, 30 mM pentaethyleneglycol, 100 mM MES/imidazole, pH 6.5), cryoprotecion: direct, tray 301751e3, puck egq4-8, for phasing, a crystal from an apo setup of the same protein from Rigaku Reagents JCSG+ screen C4 (10% PEG6000, 100 mM HEPES free acid/NaOH) was incubated for 10 seconds each in 12.5% 2.5 M sodium iodide in ethylene glycol and in 25% 2.5 M sodium iodide in ethylene glycol (625 mM final sodium iodide concentration) and directly vitrified, puck: OVZ1-3
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	23.87 mg/mL BumaA.01563.a.B1.PW38480 + 5 mM AMPPNP + 5 mM magnesium chloride against Molecular Dimensions Morpheus screen, E3 (10% w/v PEG4000, 20% v/v glycerol, 30 mM diethyleneglycol, 30 mM triethyleneglycol, 30 mM tetraethyleneglycol, 30 mM pentaethyleneglycol, 100 mM MES/imidazole, pH 6.5), cryoprotecion: direct, tray 301751e3, puck egq4-8, for phasing, a crystal from an apo setup of the same protein from Rigaku Reagents JCSG+ screen C4 (10% PEG6000, 100 mM HEPES free acid/NaOH) was incubated for 10 seconds each in 12.5% 2.5 M sodium iodide in ethylene glycol and in 25% 2.5 M sodium iodide in ethylene glycol (625 mM final sodium iodide concentration) and directly vitrified, puck: OVZ1-3