1P74

CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	200
Detector technology	CCD
Collection date	2001-11-08
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9786, 0.9792, 0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	78.220, 86.580, 92.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.2305
Rwork	0.228
R-free	0.27600 *
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.500 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SHELXS
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.059	0.253
Total number of observations	172256 *
Number of reflections	25244
<I/σ(I)>	9.5	2.9
Completeness [%]	99.8	99.1
Redundancy	6.8	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8	4 *	1.0 Sodium Citrate, 0.1M CHES, pH 8.8, VAPOR DIFFUSION, SITTING DROP, temperature 20K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	1.0 (M)
2	1	reservoir	CHES	0.1 (M)	pH8.8
3	1	drop	protein	10 (mg/ml)