6LTV

Crystal Structure of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	63.169, 100.167, 66.945
Unit cell angles	90.00, 95.99, 90.00

Refinement procedure

Resolution	48.280 - 1.870
R-factor	0.1639
Rwork	0.162
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4odj
RMSD bond length	0.025
RMSD bond angle	2.378
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	1.920
High resolution limit [Å]	1.870	1.870
Rmerge	0.095	0.776
Rmeas	0.104	0.844
Rpim	0.041	0.327
Total number of observations	441998
Number of reflections	67224	4025
<I/σ(I)>	15.2
Completeness [%]	99.1	91.7
Redundancy	6.6	6.3
CC(1/2)	0.997	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	12.5 % MPD (v/v), 12.5 % PEG 1000 (w/v) , 12.5 % PEG 3350 (w/v), 0.1 MES/imidazole pH 6.5, 0.03 M sodium phosphate dibasic dihydrate, 0.03 M ammonium sulfate and 0.03 M sodium nitrate