7DA8

X-ray structure of a GB1:T2Q/D46K mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-09-06
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.541870
Spacegroup name	P 21 21 2
Unit cell lengths	59.023, 36.136, 22.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.819 - 2.400
R-factor	0.2112
Rwork	0.200
R-free	0.30470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pgb
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.820	30.820	2.540
High resolution limit [Å]	2.400	7.610	2.410
Rmerge	0.200	0.127	0.539
Rmeas	0.233	0.142	0.589
Rpim	0.093	0.061	0.233
Total number of observations		415	1702
Number of reflections	2003	82	269
<I/σ(I)>	5.9	5.7	3.8
Completeness [%]	98.0	96.5	96.7
Redundancy	6.3	5.1	6.3
CC(1/2)	0.973	0.984	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	MES monohydrate pH 6.5 (buffer system 1), 40% v/v PEG 500* MME, 20 % w/v PEG 20000 (Precipitant mix1) (Morpheus Screen ID 25).