6XJ5

Carboxypeptidase G2 modified with a versatile bioconjugate for metalloprotein design

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	93
Detector technology	PIXEL
Collection date	2019-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	72.120, 188.460, 124.500
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	41.500 - 3.110
Rwork	0.271
R-free	0.30860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cg2
RMSD bond length	0.003
RMSD bond angle	1.144
Data reduction software	xia2 (0.5.898-g5f4e2fb3-dials-1.14)
Data scaling software	xia2 (0.5.898-g5f4e2fb3-dials-1.14)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.500	3.160
High resolution limit [Å]	3.110	3.110
Rmerge	0.389	1.949
Rmeas	0.423	2.106
Rpim	0.164	0.793
Number of reflections	59536	2967
<I/σ(I)>	4.3	1.1
Completeness [%]	99.9	99.93
Redundancy	6.6	6.91
CC(1/2)	0.977	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	Reservoir consisted of 750 uL of 0.2 M Tris pH 7.5, 10% PEG 3350, and 5% glycerol. 2 uL of reservoir solution was mixed with 2 uL of protein solution, consisting of 4.7 mg/mL CPG2 in 50 mM Tris 100 mM NaCl pH 7.4 supplemented with 0.1 M ZnSO4