3BL9

Synthetic Gene Encoded DcpS bound to inhibitor DG157493

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-26
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1
Unit cell lengths	49.406, 56.867, 59.504
Unit cell angles	62.35, 77.93, 79.54

Refinement procedure

Resolution	33.130 - 1.800
R-factor	0.176
Rwork	0.174
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1st0
RMSD bond length	0.012
RMSD bond angle	1.394
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.052	0.032	0.230
Number of reflections	47420
<I/σ(I)>	20.8
Completeness [%]	91.6	98.6	77.5
Redundancy	4.6	5.9	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG 3350, Ammonium Formate, vapor diffusion, hanging drop, temperature 289K