4YWJ

Crystal structure of 4-hydroxy-tetrahydrodipicolinate reductase (HTPA reductase) from Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-25
Detector	RAYONIX MX-300
Wavelength(s)	0.978560
Spacegroup name	C 2 2 21
Unit cell lengths	93.010, 101.500, 144.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.287 - 1.800
R-factor	0.1694
Rwork	0.168
R-free	0.20060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1arz
RMSD bond length	0.007
RMSD bond angle	0.991
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1980)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.048	0.018	0.517
Rmeas	0.053	0.020	0.578
Total number of observations	316725
Number of reflections	63326	745	4654
<I/σ(I)>	18.11	46.34	2.9
Completeness [%]	99.4	92.2	100
Redundancy	5		5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Morpheus D9: 20mM of each: 1,6-Hexanediol; 1-Butanol, 1,2-Propanediol (racemic); 2-Propanol; 1,4-Butanediol; 1,3-Propanediol; 100mM Tris Base / Bicine pH 8.5, 30% each PEG 550MME, PEG 20000; PsaeA.00820.a.B1.PW37541 at 22.65 mg/ml; cryo: direct; tray 259740d90, puck hxm4-4