6QKJ

EgtB from Chloracidobacterium thermophilum, a type II sulfoxide synthase in complex with N,N,N-trimethyl-histidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-28
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	108.143, 201.288, 108.332
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.680 - 2.200
R-factor	0.1966
Rwork	0.195
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.625
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.680	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.268	2.007
Rmeas	0.279	2.100
Rpim	0.077	0.615
Number of reflections	60190	5960
<I/σ(I)>	11.23	1.46
Completeness [%]	99.9	99.92
Redundancy	13	11.5
CC(1/2)	0.995	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	303.15	0.09 M NPS (0.3M Sodium nitrate, 0.3 Sodium phosphate dibasic, 0.3M Ammonium sulfate), 0.1 Buffer system 1 (0.1 M Buffer system 1 Imidazole: MES monohydrate (acid)), pH 6.5, 50 % precipitant mix 2 (40% v/v Ethylene glycol: 20 % w/v PEG 8000