6UWD

Crystal structure of Apo AtmM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03326
Spacegroup name	P 32 2 1
Unit cell lengths	118.620, 118.620, 62.443
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.310 - 2.040
R-factor	0.189
Rwork	0.188
R-free	0.20820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bus
Data reduction software	DIALS (1.12.2)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	102.730	102.730	2.090
High resolution limit [Å]	2.040	9.120	2.040
Rmerge	0.056	0.031	1.392
Rmeas	0.060	0.033	1.477
Rpim	0.019	0.011	0.487
Total number of observations	317358	3637	21102
Number of reflections	32348	413	2328
<I/σ(I)>	17.8	55.2	1.5
Completeness [%]	99.6	100	97.4
Redundancy	9.8	8.8	9.1
CC(1/2)	0.999	0.999	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.20M Magnesium acetate, 16% PEG 3350 and 10% of ATP disodium salt, Benzidine, L-Carnitine hydrochloride, Sulfanilamide, Cytosine in 0.02M HEPES sodium pH 6.8