12LO

X-ray crystal structure of Protein GB1 mutant K13A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	42.280, 80.010, 31.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.010 - 1.370
R-factor	0.175
Rwork	0.172
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.798
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.010	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.068	0.402
Rmeas	0.074	0.439
Rpim	0.030	0.174
Number of reflections	11615	553
<I/σ(I)>	13.3	4
Completeness [%]	98.5	97.2
Redundancy	5.9	6.2
CC(1/2)	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	10 mg/mL protein in 50 mM phosphate buffer 5.5 crystallized at 4C by sitting drop in 2.0 M Ammonium citrate tribasic pH 7.0, 0.1 M BIS-TRIS propane pH 7.0. 20% ethylene glycol used as cryoprotectant.