5OPX

Crystal structure of the GroEL mutant A109C in complex with GroES and ADP BeF2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96600
Spacegroup name	P 21 21 21
Unit cell lengths	217.567, 230.504, 235.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 3.640
R-factor	0.2324
Rwork	0.231
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdbid 4PKN
RMSD bond length	0.011
RMSD bond angle	1.588
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	49.370	3.700
High resolution limit [Å]	3.640	19.940	3.640
Rmerge	0.165	0.032	1.161
Rmeas	0.185	0.037	1.294
Rpim	0.080	0.017	0.557
Number of reflections	132375	835	6484
<I/σ(I)>	7.9
Completeness [%]	99.8	92.5	99.9
Redundancy	4.9	4.1	5
CC(1/2)	0.997	0.999	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	10 mM ATP, 3 mM BeF2, 0.1 M Tris, pH 8.0, 0.2 M NaCl and 20 % PEG 4000