6LTW

Crystal structure of Apo form of I122A/I330A variant of S-adenosylmethionine synthetase from Cryptosporidium hominis

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	2019-09-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9802
Spacegroup name	P 1 21 1
Unit cell lengths	62.877, 100.360, 66.842
Unit cell angles	90.00, 95.86, 90.00

Refinement procedure

Resolution	48.080 - 1.650
R-factor	0.158
Rwork	0.156
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4odj
RMSD bond length	0.025
RMSD bond angle	2.292
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.080	48.080	1.680
High resolution limit [Å]	1.650	9.060	1.650
Rmerge	0.068	0.030	0.972
Total number of observations	650367	4154	23802
Number of reflections	97449	625	4145
<I/σ(I)>	14.5	44.8	1.6
Completeness [%]	99.0	98.8	85.3
Redundancy	6.7	6.6	5.7
CC(1/2)	0.999	0.999	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	12 % MPD (v/v), 12 % PEG 1000 (w/v) , 12 % 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.