6W4N

Co-crystal structure of Pd_dinase with probe glycine-propargylglycine-AOMK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	105.113, 138.613, 220.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.143 - 2.623
R-factor	0.2086
Rwork	0.207
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pw3
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.620	7.110	2.620
Rmerge	0.124	0.040	0.764
Rmeas	0.133	0.043	0.820
Rpim	0.048	0.016	0.293
Total number of observations	707012
Number of reflections	96251	5052	4728
<I/σ(I)>	5.5
Completeness [%]	99.4	97.5	99.6
Redundancy	7.3	7	7.5
CC(1/2)		0.999	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M K/Na Tartrate, 15% PEG3350, 1 mM ZnCl2