7DIT

Structure of PfGrx1 in the intermediate state with cadmium and cesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-07-04
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	48.435, 48.435, 82.737
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.218 - 1.800
R-factor	0.1691
Rwork	0.167
R-free	0.20030
Structure solution method	SAD
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	Auto-Rickshaw
Refinement software	PHENIX (1.15rc1_3423)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.065	0.041	0.545
Total number of observations	158175
Number of reflections	10913	614	507
<I/σ(I)>	12.9
Completeness [%]	99.9	98.9	100
Redundancy	14.5	13.1	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12.5% w/v PEG1000, 12.5% w/v PEG3350, 12.5% v/v MPD, 0.02 M amino acids, 0.1 M MOPS/HEPES sodium