8HGN

Crystal structure of MeaC (Mesaconyl-CoA hydratase)

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	2019-07-27
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 63
Unit cell lengths	79.224, 79.224, 91.008
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.120 - 1.950
R-factor	0.21341
Rwork	0.210
R-free	0.27811
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e3e
RMSD bond length	0.009
RMSD bond angle	1.698
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.108	0.079	0.209
Rmeas	0.115
Rpim	0.039
Number of reflections	23337	2273	2048
<I/σ(I)>	7.8
Completeness [%]	98.5	97.2	85.4
Redundancy	6.9	4.7	2.2
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20%(w/v) PEG3350, 0.2M DL-Malic acid (pH 7.0)