1M3U

Crystal Structure of Ketopantoate Hydroxymethyltransferase complexed the Product Ketopantoate

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	1999-08-26
Detector	SBC-2
Wavelength(s)	0.97927, 0.9393, 0.979
Spacegroup name	P 1 21 1
Unit cell lengths	86.074, 157.170, 100.181
Unit cell angles	90.00, 97.44, 90.00

Refinement procedure

Resolution	100.000 - 1.800
R-factor	0.15276
Rwork	0.152
R-free	0.19600 *
Structure solution method	MAD
Starting model (for MR)	Initial C-alpha trace obtained from 3.0 A selenomethionine MAD-phased maps of a different crystal form: P21 cell=(87.8 155.4 209.9 90 99.3 90)
RMSD bond length	0.017
RMSD bond angle	1.560 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SnB
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.093 *	0.620 *
Number of reflections	229086
<I/σ(I)>	12.9	2.4
Completeness [%]	94.0 *	75
Redundancy	4.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	4 *	PEG 8000, sodium chloride, sodium acetate, sodium citrate buffer, pH 6.8, VAPOR DIFFUSION, temperature 277K
1	Vapor diffusion, hanging drop *	7.4 *	4 *	PEG 8000, sodium chloride, sodium acetate, sodium citrate buffer, pH 6.8, VAPOR DIFFUSION, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	9-11 (%(v/v))
2	1	reservoir		100-200 (mM)
3	1	reservoir	sodium acetate	50-100 (mM)
4	1	reservoir	sodium citrate	50 (mM)	pH6.8
5	1	drop	protein	24-32 (mg/ml)
6	1	drop	keto-pantoate	40 (mM)
7	1	drop	HEPES	50 (mM)	pH7.4