2UYD

Crystal structure of the SmHasA mutant H83A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-03-08
Detector	ADSC CCD
Spacegroup name	P 32 2 1
Unit cell lengths	110.670, 110.670, 52.355
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.000 - 2.700
R-factor	0.238
Rwork	0.236
R-free	0.27400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b2v
RMSD bond length	0.014
RMSD bond angle	1.533
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.060	0.440
Number of reflections	18702
<I/σ(I)>	10.5	2.3
Completeness [%]	99.2	99.9
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5	293	DROPS WERE PREPARED BY MIXING 2MICROL OF THE PROTEIN SOLUTION WITH 1 MICROL OF THE RESERVOIR SOLUTION THAT CONTAINED 100 MM SODIUM CACODYLATE AT PH 6.5, 200 MM ZN(OAC)2 AND 10 % (V/V) 2-PROPANOL. THE BROWNISH CRYSTALS GREW OVER A PERIOD OF 2 MONTHS AT 20 DEGREES C.