6MHM

Crystal structure of human acid ceramidase in covalent complex with carmofur

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-31
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9793
Spacegroup name	C 1 2 1
Unit cell lengths	153.718, 68.650, 98.386
Unit cell angles	90.00, 120.73, 90.00

Refinement procedure

Resolution	48.647 - 2.743
R-factor	0.2182
Rwork	0.214
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5u7z
RMSD bond length	0.006
RMSD bond angle	1.006
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.790
High resolution limit [Å]	2.740	7.430	2.740
Rmerge	0.111	0.059	0.680
Rmeas	0.124	0.067	0.784
Rpim	0.055	0.030	0.383
Number of reflections	23259	1213	1186
<I/σ(I)>	7.6
Completeness [%]	100.0	99.5	99.9
Redundancy	4.9	4.7	4
CC(1/2)		0.993	0.723

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.3	298	0.2 M sodium-phosphate-citrate, pH 4.3, 0.275 M lithium sulfate, and 18% polyethylene glycol 1000