5N6G

NerA from Agrobacterium radiobacter in complex with 2-phenylacrylic 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	2015-10-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	60.090, 69.160, 91.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.258 - 1.580
R-factor	0.1416
Rwork	0.140
R-free	0.16410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jic
RMSD bond length	0.008
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2621: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.890	1.620
High resolution limit [Å]	1.580	1.580
Rmerge	0.088
Rpim	0.042	0.535
Number of reflections	52569	3809
<I/σ(I)>	12.1	1.5
Completeness [%]	99.0	98.1
Redundancy	6.3	6.2
CC(1/2)	0.998	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1M sodium acetate, 1 M lithium chloride, 30% (w/v) PEG 6000