4ONO

CD1c in complex with PM (phosphomycoketide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-08-20
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	54.312, 86.978, 89.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.554 - 2.705
R-factor	0.2214
Rwork	0.219
R-free	0.27060
RMSD bond length	0.004
RMSD bond angle	1.074
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.093	0.040	0.394
Number of reflections	11655
<I/σ(I)>	11.7
Completeness [%]	96.4	94.2	76.5
Redundancy	5.5	5.6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.4	291	1.05 M sodium citrate, 100 mM CHES (pH 9.4), and 25 mM triglycine, VAPOR DIFFUSION, SITTING DROP, temperature 291K