7CMX

Isocitrate lyase from Bacillus cereus ATCC 14579

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	2020-04-09
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	73.920, 123.539, 170.688
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.170 - 1.790
R-factor	0.1775
Rwork	0.175
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i4e
RMSD bond length	0.009
RMSD bond angle	1.561
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.124	0.077	0.356
Rmeas	0.132	0.080	0.412
Rpim	0.045	0.024	0.197
Total number of observations	962437
Number of reflections	141236	7713	6633
<I/σ(I)>	9.3
Completeness [%]	96.1	98.8	91.3
Redundancy	6.8	10.2	3.5
CC(1/2)		0.996	0.279

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	16% PEG3350, 4% Tacsimate pH 5.0