1P77

CRYSTAL STRUCTURE OF SHIKIMATE DEHYDROGENASE (AROE) FROM HAEMOPHILUS INFLUENZAE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	200
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	84.054, 82.728, 82.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.20494
Rwork	0.203
R-free	0.24400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p74
RMSD bond length	0.016
RMSD bond angle	2.000 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.133	0.525
Total number of observations	76173 *
Number of reflections	21069
<I/σ(I)>	9.8	2
Completeness [%]	99.1	92
Redundancy	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.8 *	4 *	12% PEG 8000, 0.15 M Ca Acetate, 0.1 M Imidazole, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 298.0K

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)