6VH5

Crystal structure of prephenate dehydratase from brucella melitensis biovar abortus 2308 in complex with phenylalanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	C 1 2 1
Unit cell lengths	226.950, 61.250, 120.050
Unit cell angles	90.00, 112.95, 90.00

Refinement procedure

Resolution	41.410 - 2.400
R-factor	0.2083
Rwork	0.207
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2QMX_B 3MWB_A 2QMW_A 3LUY_A 4LUB_A
RMSD bond length	0.006
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.410	41.410	2.460
High resolution limit [Å]	2.400	10.730	2.400
Rmerge	0.057	0.026	0.546
Rmeas	0.065	0.029	0.619
Total number of observations	263583
Number of reflections	59038	670	4372
<I/σ(I)>	12.82	33.51	2.33
Completeness [%]	98.4	90.4	99.3
Redundancy	4.465	4.161	4.609
CC(1/2)	0.999	0.999	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	RigakuReagents PACT screen, condition E12:200mM sodium malonate, dibasic, 20% PEG 3350: BrabA.00146.a.A1.PW25617 at 28.9mg/ml: cryo: 20% EG: tray: 216998 e6, puck gej7-16.