5MST

Structure of the A domain of carboxylic acid reductase (CAR) from Segniliparus rugosus in complex with AMP and a co-purified carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	69.300, 91.000, 113.780
Unit cell angles	90.00, 92.84, 90.00

Refinement procedure

Resolution	113.640 - 1.720
R-factor	0.1779
Rwork	0.176
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5msq
RMSD bond length	0.007
RMSD bond angle	0.932
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.640	1.780
High resolution limit [Å]	1.720	1.720
Rmerge	0.080
Number of reflections	147465
<I/σ(I)>	12.8
Completeness [%]	99.0	99.5
Redundancy	3.3
CC(1/2)	1.000	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Crystals of CARsr A domain were obtained in 0.2 M calcium chloride hydrate and 20% PEG3350.