7CMY

Isocitrate lyase from Bacillus cereus ATCC 14579 in complex with Magnessium ion, glyoxylate, and succinate

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	2020-07-16
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97934
Spacegroup name	P 41 21 2
Unit cell lengths	94.910, 94.910, 196.156
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.280 - 2.500
R-factor	0.2007
Rwork	0.196
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i4e
RMSD bond length	0.009
RMSD bond angle	1.672
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	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.178	0.068	1.201
Rmeas	0.199	0.079	1.330
Rpim	0.086	0.038	0.556
Total number of observations	168058
Number of reflections	31543	1621	1549
<I/σ(I)>	7.7
Completeness [%]	98.3	90	99.3
Redundancy	5.3	4.2	5.5
CC(1/2)		0.994	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	50% PEG 400, 100mM CHES pH 9.5, 200mM NaCl