4WUM

X-ray crystal structure of Chalcone Synthase from Freesia hybrida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	105
Detector technology	CCD
Collection date	2012-06-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.93340
Spacegroup name	P 21 21 21
Unit cell lengths	79.430, 79.510, 232.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.903 - 1.770
R-factor	0.1878
Rwork	0.186
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bi5
RMSD bond length	0.008
RMSD bond angle	1.275
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.148	0.036	0.918
Rmeas	0.160	0.039	1.042
Total number of observations	1012203
Number of reflections	143780	1788	10449
<I/σ(I)>	11.63	34.92	1.66
Completeness [%]	99.9	99.3	99.2
Redundancy	16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		302	20% w/v PEG 3350, 0.2M di-ammonium hydrogen citrate