7BQK

The structure of PdxI in complex with its substrate analogue

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	86.345, 86.345, 292.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.615 - 1.990
R-factor	0.1757
Rwork	0.174
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bqj
RMSD bond length	0.013
RMSD bond angle	0.991
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.990	5.400	1.990
Rmerge	0.163	0.078	0.988
Rmeas	0.166	0.080	1.008
Rpim	0.032	0.017	0.200
Number of reflections	77183	4256	3797
<I/σ(I)>	3.8
Completeness [%]	100.0	99.8	100
Redundancy	26.3	24.2	25.3
CC(1/2)		0.998	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	10% PEG 20000, 20% PEG MME550, 0.02M of each alcohol (0.2M 1,6-hexanediol, 0.2M 1-butanol, 0.2M (RS)-1,2propanediol, 0.2M 2-propanol, 0.2M 1,4-butanediol, 0.2M 1,3-propanediol), 0.1M MOPS/HEPES-Na pH 7.5