4D4F

Mutant P250A of bacterial chalcone isomerase from Eubacterium ramulus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-30
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 21 21 21
Unit cell lengths	175.400, 201.461, 204.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	143.470 - 2.340
R-factor	0.14803
Rwork	0.147
R-free	0.17486
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c9s
RMSD bond length	0.012
RMSD bond angle	1.495
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.200	2.380
High resolution limit [Å]	2.340	2.340
Rmerge	0.130	0.780
Number of reflections	151554
<I/σ(I)>	11.5	2.5
Completeness [%]	99.9	99.9
Redundancy	6.8	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		2.0 M AMMONIUM SULPHATE, 0.1 M HEPES PH 7.5, 0.2 SODIUM CHLORIDE; CRYO: 2.4 M AMMONIUM SULPHATE, 22% GLYCEROL, 0.1 M HEPES PH 7.5, 0.2 SODIUM CHLORIDE