5MSR

Structure of the unmodified PCP-R domain of carboxylic acid reductase (CAR) from Segniliparus rugosus in complex with NADPH, P43 form

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	2016-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 43
Unit cell lengths	94.943, 94.943, 335.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	200.000 - 2.370
R-factor	0.2198
Rwork	0.219
R-free	0.24127
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mso
RMSD bond length	0.008
RMSD bond angle	1.337
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	200.000	2.460
High resolution limit [Å]	2.370	2.370
Rmerge	0.130
Number of reflections	112379
<I/σ(I)>	6.4
Completeness [%]	99.0	99.5
Redundancy	5.6
CC(1/2)	1.000	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	CARsr PCP-Red crystals were obtained in the condition 0.1 M sodium malonate dibasic monohydrate, 0.1 M HEPES pH 7.0, 0.5% Jeffamine ED-2003.