1UPL

Crystal structure of MO25 alpha

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2003-02-15
Detector	ADSC Q4 CCD
Spacegroup name	P 21 21 21
Unit cell lengths	70.625, 94.012, 96.327
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.600
R-factor	0.214
Rwork	0.212
R-free	0.27900 *
Structure solution method	MAD
Starting model (for MR)	1upk
RMSD bond length	0.019 *
RMSD bond angle	1.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.118	0.522
Total number of observations	106613 *
Number of reflections	20073
<I/σ(I)>	16.3	2.7
Completeness [%]	98.6	90.6
Redundancy	5.3	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5		15 % PEG 20000, 0.1 M MES PH 6.5, 4.4 % GAMMA BUTYROLACTONE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14.5 (mg/ml)
2	1	reservoir	PEG20000	15 (%(w/v))
3	1	reservoir	MES	0.1 (%)	pH6.5
4	1	reservoir	gamma-butyrolactone	40 (%(v/v))