6LRP

Crystal structure of isocitrate lyase (Caur_3889) from Chloroflexus aurantiacus in complex with 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	2017-10-15
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	I 41 2 2
Unit cell lengths	92.772, 92.772, 216.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.590 - 2.050
R-factor	0.177
Rwork	0.175
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e5b
RMSD bond length	0.008
RMSD bond angle	1.496
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	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.100	0.063	0.309
Rmeas	0.107	0.066	0.352
Rpim	0.036	0.019	0.161
Total number of observations	197726
Number of reflections	28958	1630	1355
<I/σ(I)>	10.9
Completeness [%]	96.4	98.1	92.9
Redundancy	6.8	10.4	3.8
CC(1/2)		0.998	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	8% PEG 8000, 0.2M Tris-HCl pH 8.5