8DO5

Crystal structure of NahE in complex with intermediate (R)-4-hydroxy-4-(2-hydroxyphenyl)-2-iminobutanoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9762
Spacegroup name	P 32 2 1
Unit cell lengths	87.999, 87.999, 141.599
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.000 - 2.100
R-factor	0.2054
Rwork	0.202
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SVT5
RMSD bond length	0.007
RMSD bond angle	0.867
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.000	2.150
High resolution limit [Å]	2.100	2.100
Rpim	0.042	0.269
Number of reflections	37736	2004
<I/σ(I)>	20.6	2.3
Completeness [%]	100.0	100
Redundancy	10.8	11
CC(1/2)	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	23% PEG 2000 MME, 0.1 M MES (pH 8.0)