2XRU

AURORA-A T288E COMPLEXED WITH PHA-828300

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-09-17
Detector	ADSC CCD
Spacegroup name	P 61 2 2
Unit cell lengths	82.467, 82.467, 165.453
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.980 - 2.900
R-factor	0.247
Rwork	0.247
R-free	0.34400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.050	0.750
Number of reflections	7931
<I/σ(I)>	34.6	3.2
Completeness [%]	99.8	99.7
Redundancy	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.6		15% PEG 5000 MME, 0.2 M LITHIUM SULFATE, 0.1 M SODIUM CITRATE PH 5.6 & 2 MM DTT