6LRT

Crystal structure of isocitrate lyase (Caur_3889) from Chloroflexus aurantiacus in complex with isocitrate and manganese ion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 31
Unit cell lengths	157.314, 157.314, 197.707
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.050 - 2.900
R-factor	0.179
Rwork	0.176
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e5b
RMSD bond length	0.009
RMSD bond angle	1.689
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.900	7.860	2.900
Rmerge	0.112	0.062	0.301
Rmeas	0.135	0.074	0.376
Rpim	0.074	0.039	0.221
Total number of observations	331936
Number of reflections	115739	5905	5538
<I/σ(I)>	8
Completeness [%]	95.9	98	91.7
Redundancy	2.9	3.4	2.4
CC(1/2)		0.992	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	35% MPD, 0.1M sodium acetate/acetic acid pH4.5