4AH9

Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-20
Detector	ADSC QUANTUM 210
Spacegroup name	P 31
Unit cell lengths	70.595, 70.595, 66.637
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.080 - 1.700
R-factor	0.16823
Rwork	0.166
R-free	0.20882
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bi4
RMSD bond length	0.025
RMSD bond angle	2.640
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.080	0.750
Number of reflections	40414
<I/σ(I)>	14.2	1.7
Completeness [%]	98.8	92.2
Redundancy	5.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		100 MM SODIUM ACETATE PH 5.0 TO 5.5, 1.2 M TO 1.5 M AMMONIUM SULFATE. THE PROTEIN WAS IN 40 MM TRIS PH 8.0, 250 MM NACL, 30 MM MGCL2, 5 MM DTT. FRAGMENTS WERE SOAKED INTO PREFORMED CRYSTALS 24-48 HOURS PRIOR TO DATA COLLECTION.