3S23

Crystal structure of cerulenin bound Xanthomonas campestri oleA (co-crystal) Xe Derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.03
Spacegroup name	P 32 2 1
Unit cell lengths	90.027, 90.027, 69.513
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.745 - 1.948
R-factor	0.1819
Rwork	0.180
R-free	0.21710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3s21
RMSD bond length	0.008
RMSD bond angle	1.006
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.7_650)
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.980
High resolution limit [Å]	1.948	1.948
Rmerge	0.058	0.408
Number of reflections	24115
<I/σ(I)>	55	7.1
Completeness [%]	99.9	99.8
Redundancy	11.1	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	17% PEG 4000, 80 manganese chloride, 100 mM MES pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K