9OLD

Crystal structure of alpha-NPG-bound D59C MelBSt

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 31 2 1
Unit cell lengths	126.934, 126.934, 104.454
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.830 - 2.600
R-factor	0.2591
Rwork	0.256
R-free	0.28670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.573
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.066	3.116
Rmeas	0.072	3.299
Rpim	0.032	1.424
Number of reflections	29768	3594
<I/σ(I)>	16.5	0.9
Completeness [%]	98.6	98.4
Redundancy	9.7	10.3
CC(1/2)	1.000	0.396

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	296.15	Tris-HCl, 100 mM, PH 8.5, NaCl, 100 mM, CaCl2, 50 mM, PEG400, 32%