7KZI

Intermediate state (QQQ) of near full-length DnaK alternatively fused with a substrate peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.7712
Spacegroup name	P 64 2 2
Unit cell lengths	121.518, 121.518, 457.878
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.750 - 2.820
R-factor	0.2561
Rwork	0.255
R-free	0.27310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jne 1dkz
RMSD bond length	0.013
RMSD bond angle	1.860
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.750	49.750	2.910
High resolution limit [Å]	2.820	11.280	2.820
Rmerge	0.142	0.041
Rmeas	0.144	0.042
Rpim	0.024	0.008
Total number of observations	1800177	27219	138362
Number of reflections	48847	954	4045
<I/σ(I)>	18.2	76.6
Completeness [%]	98.4	98.8	90.8
Redundancy	36.9	28.5	34.2
CC(1/2)	0.999	0.999	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1M HEPES pH 7.5, 2.0M (NH4)2SO4, 2% PEG400, 0.15 M sodium citrate