6M2O

Double mutant(H333A/I334A) crystal structure of benzoate coenzyme A ligase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	200
Detector technology	CCD
Collection date	2019-06-19
Detector	RAYONIX MX300HE
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	59.115, 95.379, 94.989
Unit cell angles	90.00, 105.05, 90.00

Refinement procedure

Resolution	29.516 - 1.570
R-factor	0.1875
Rwork	0.187
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eat
RMSD bond length	0.007
RMSD bond angle	0.907
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.516	1.570
High resolution limit [Å]	1.570	1.570
Number of reflections	140471
<I/σ(I)>	32.95
Completeness [%]	99.1	98.3
Redundancy	3.8
CC(1/2)	0.904	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	PEG 4000, 0.1 M sodium chloride, 0.2 M MES pH 6.5