4ZJY

Structure of Acetobacter aceti PurE-S57N

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	I 4 2 2
Unit cell lengths	99.981, 99.981, 164.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.151 - 1.791
R-factor	0.1391
Rwork	0.138
R-free	0.16370
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4YCB chain A
RMSD bond length	0.008
RMSD bond angle	1.027
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.790	1.790
Rmerge	0.128	0.834
Number of reflections	39533
<I/σ(I)>	51.4	6.295
Completeness [%]	100.0	100
Redundancy	28.6	28

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	295	25% (v/v) PEG 4000, 0.1 M Tris-HCl, 0.2 M lithium sulfate