5K4P

Catalytic Domain of MCR-1 phosphoethanolamine transferase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	59.080, 59.080, 186.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.920 - 1.318
R-factor	0.1555
Rwork	0.154
R-free	0.17760
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.362
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	SHELX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.327	56.327	1.390
High resolution limit [Å]	1.318	4.170	1.320
Rmerge		0.090	1.763
Rmeas	0.212	0.097	1.900
Rpim	0.055	0.025	0.552
Total number of observations	1161283	40896	132914
Number of reflections	79227
<I/σ(I)>	10.1	24.9	1.8
Completeness [%]	100.0	99.9	100
Redundancy	14.7	14.4	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.2 M zinc acetate dihydrate, 0.1 M sodium cacodylate trihydrate pH 6.5, 3% w/v D-Sorbitol, and 18% PEG 8,000