6QRJ

Crystal structure of ShkA full-length in complex with AMPPNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00004
Spacegroup name	P 43 2 2
Unit cell lengths	64.504, 64.504, 260.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.650
R-factor	0.2196
Rwork	0.217
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q20
RMSD bond length	0.011
RMSD bond angle	1.925
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.800
High resolution limit [Å]	2.640	7.810	2.640
Rmerge	0.010	0.030	0.010
Rmeas		0.033
Rpim	0.030		0.030
Number of reflections	17058	1220	5022
<I/σ(I)>	17	49.25	0.86
Completeness [%]	99.0	99.3	99.2
Redundancy	12.7	6.284	7.027
CC(1/2)	1.000	1.000	0.482

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M DL-Serine, 0.1M Sodium HEPES pH 7.5, MOPS (acid), 40% v/v ethylene glycol and 20% w/v PEG 8000