1UJN

Crystal structure of dehydroquinate synthase from Thermus thermophilus HB8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-11-28
Detector	RIGAKU RAXIS V
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	63.403, 71.787, 71.636
Unit cell angles	90.00, 99.44, 90.00

Refinement procedure

Resolution	40.000 * - 1.800
R-factor	0.203
Rwork	0.202
R-free	0.24000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dqs
RMSD bond length	0.010 *
RMSD bond angle	22.400 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.040	0.504
Total number of observations	217026 *
Number of reflections	58577
<I/σ(I)>	16.2	3.35
Completeness [%]	99.4	99
Redundancy	3.71	3.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	5.6	18 *	PEG 4000, pH 5.6, MICROBATCH, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20.0 (mg/ml)
2	1	reservoir	PEG4000	12.5 (%(w/v))
3	1	reservoir	MES-NaOH	0.1 (M)	pH5.6