5WKR

Crystal structure of chalcone isomerase engineered from ancestral inference complexed with naringenin (ancCC)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	56.080, 69.450, 128.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.514 - 1.400
R-factor	0.1378
Rwork	0.137
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4doi
RMSD bond length	0.009
RMSD bond angle	1.260
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	33.520
High resolution limit [Å]	1.400
Number of reflections	98865
<I/σ(I)>	11.5
Completeness [%]	99.8
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	42%MPD, 50mM acetic acid