6M7Y

Dehydratase, NisB, bound to a non-eliminable substrate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	99.644, 107.143, 135.438
Unit cell angles	90.00, 109.57, 90.00

Refinement procedure

Resolution	29.393 - 2.794
R-factor	0.189
Rwork	0.185
R-free	0.26960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wd9
RMSD bond length	0.010
RMSD bond angle	1.185
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	127.610	2.890
High resolution limit [Å]	2.790	2.790
Rmerge	0.090	0.836
Number of reflections	62069	4205
<I/σ(I)>	21.5
Completeness [%]	93.1
Redundancy	6.9
CC(1/2)	0.998	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	282	18.3% PEG 6000, 0.1 M bicine pH 8.0, 1 mM dithiothreitol