4YXF

MupS, a 3-oxoacyl (ACP) reductase involved in Mupirocin biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	94.080, 94.080, 194.341
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.080 - 2.700
R-factor	0.2059
Rwork	0.204
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3osu
RMSD bond length	0.021
RMSD bond angle	2.465
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.475	47.040	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.055	1.120
Rmeas	0.191
Rpim	0.065	0.027	0.393
Total number of observations	248741	5201	36425
Number of reflections	28109
<I/σ(I)>	10.6	18.9	3
Completeness [%]	100.0	99	100
Redundancy	8.8	5.3	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Molecular dimensions morpheus screen well C6 - NPS ligands, EDO_P8K precipitant mix