5WL3

Crystal structure of chalcone isomerase engineered from ancestral inference (ancR2)

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	2015-06-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	82.740, 219.430, 104.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	75.677 - 2.400
R-factor	0.211
Rwork	0.209
R-free	0.25530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB:4DOI
RMSD bond length	0.006
RMSD bond angle	0.861
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]	75.680
High resolution limit [Å]	2.400
Number of reflections	37657
<I/σ(I)>	13.8
Completeness [%]	100.0
Redundancy	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	40% PEG 500-MME, 100mM TAPS, 0.3M MgCl