4S0F

Crystal structure of the peptidase-containing ABC transporter PCAT1 E648Q mutant complexed with ATPgS in an occluded conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-04-07
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.9794
Spacegroup name	P 42 21 2
Unit cell lengths	230.000, 230.000, 89.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.983 - 5.515
R-factor	0.3013
Rwork	0.300
R-free	0.31390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ry2 3vx4
RMSD bond length	0.003
RMSD bond angle	0.688
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1839))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	5.700
High resolution limit [Å]	5.500	11.800	5.500
Number of reflections	8210
Completeness [%]	99.2	98.6	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	293	7% PEG1500, 20mM CaCl2, 100 mM sodium citrate, pH 5.2-5.6, and 1.4 mM N,N-bis-(3-D-Gluconamidopropyl)., VAPOR DIFFUSION, SITTING DROP, temperature 293K