6KMC

Crystal structure of a Streptococcal protein G B1 mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-27
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.000
Spacegroup name	P 21 21 2
Unit cell lengths	85.827, 29.439, 36.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.910 - 1.840
R-factor	0.2007
Rwork	0.197
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zw1
RMSD bond length	0.030
RMSD bond angle	2.315
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.650
High resolution limit [Å]	1.620	4.400	1.620
Rmerge	0.045	0.040	0.130
Rmeas	0.050	0.044	0.144
Rpim	0.020	0.018	0.060
Total number of observations	75501
Number of reflections	12052	704	560
<I/σ(I)>	11.1
Completeness [%]	98.8	100	93.2
Redundancy	6.3	5.6	5.5
CC(1/2)		0.997	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30% polyethylene glycol 8000, 100 mM imidazole hydrochloride (pH 8.0), 200 mM NaCl