7Q69

Crystal structure of Chaetomium thermophilum C30S Ahp1 in the pre-reaction state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	60.139, 101.727, 69.419
Unit cell angles	90.00, 107.33, 90.00

Refinement procedure

Resolution	46.070 - 1.850
R-factor	0.1584
Rwork	0.157
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dsr
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.070	46.070	1.900
High resolution limit [Å]	1.850	8.260	1.850
Rmerge	0.117	0.027	0.787
Rmeas	0.140	0.033	0.991
Total number of observations	219199
Number of reflections	65645	775	4031
<I/σ(I)>	11.24	33.51	1.84
Completeness [%]	96.1	95.9	80.1
Redundancy	3.339	3.215	2.607
CC(1/2)	0.994	0.998	0.539

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	2 M Ammonium Sulfate and 0.1 M Sodium cacodylate -pH 6.5