6APG

Trans-acting transferase from Disorazole synthase with malonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9761
Spacegroup name	P 43 21 2
Unit cell lengths	104.670, 104.670, 138.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 2.000
R-factor	0.1847
Rwork	0.184
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code: 3RGI
RMSD bond length	0.008
RMSD bond angle	1.237
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.200	39.200	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.110	0.025	0.841
Rmeas	0.117	0.027	0.896
Number of reflections	52610	687	3831
<I/σ(I)>	15.42	46.15	2.8
Completeness [%]	99.9	98.3	99.8
Redundancy	8.054	6.783	8.189
CC(1/2)	0.999	1.000	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	1.6M Ammonium Sulphate, 100mM sodium citrate (pH 4.5)