3BLF

Crystal structure of the catalytic domain of LiCMS in complexed with pyruvate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 3W1A
Synchrotron site	BSRF
Beamline	3W1A
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	85.137, 85.137, 116.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.970 - 2.600
Rwork	0.223
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ble
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.060	0.028	0.456
Number of reflections	15521
<I/σ(I)>	13.6
Completeness [%]	100.0	99.8	100
Redundancy	8.8	8.3	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	293	0.1M HEPES, 2.0M Sodium malonate, pH7.5, hanging drop, temperature 293K