6OZ1

Crystal structure of the adenylation (A) domain of the carboxylate reductase (CAR) GR01_22995 from Mycobacterium chelonae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2018-08-28
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	60.325, 90.580, 172.202
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.909 - 1.970
R-factor	0.1835
Rwork	0.182
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5msd
RMSD bond length	0.010
RMSD bond angle	1.058
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.15_3448: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.058	0.743
Rpim	0.027	0.395
Number of reflections	66954	2702
<I/σ(I)>	30.26	1
Completeness [%]	98.8	81.2
Redundancy	5.8	4.2
CC(1/2)		0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	20 mg/mL protein, 2.5 mM adipic acid, 1 mM AMP-PNP and the reservoir solution 1.5 M lithium sulfate and 0.1 M Tris pH 8.5