4C9T

BACTERIAL CHALCONE ISOMERASE IN open CONFORMATION FROM EUBACTERIUM RAMULUS AT 2.0 A RESOLUTION, SelenoMet derivative

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	CCD
Collection date	2012-11-28
Detector	MARRESEARCH
Spacegroup name	I 21 21 21
Unit cell lengths	172.391, 192.704, 203.877
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.450 - 1.980
R-factor	0.13488
Rwork	0.134
R-free	0.15592
Structure solution method	SIRAS
Starting model (for MR)	NONE
RMSD bond length	0.019
RMSD bond angle	1.823
Data reduction software	XDS
Data scaling software	XDS
Phasing software	SHELXCDE
Refinement software	REFMAC (5.7.0027)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.000	1.980
Rmerge	0.200	1.200
Number of reflections	457839
<I/σ(I)>	11.41	1.75
Completeness [%]	99.7	98.1
Redundancy	7.72	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		0.1 M HEPES PH 7.5, 0.2 M SODIUM CHLORIDE, 1.3 M AMMONIUM SULFATE; CRYO: 0.1 M HEPES PH 7.5, 0.2 M SODIUM CHLORIDE, 2 M AMMONIUM SULFATE, 22% GLYCEROL