1WBU

Fragment based lead discovery using crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	CCD
Detector	MSC
Spacegroup name	C 1 2 1
Unit cell lengths	100.035, 32.604, 72.321
Unit cell angles	90.00, 90.70, 90.00

Refinement procedure

Resolution	19.000 - 1.900
R-factor	0.2069
Rwork	0.207
R-free	0.26960
Structure solution method	OTHER
RMSD bond length	0.004
RMSD bond angle	0.816
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	19.000
High resolution limit [Å]	1.800
Rmerge	0.040
Number of reflections	20393
Completeness [%]	100.0
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1