8ZAC

Crystal structure of BcABA3 from Botrytis cinerea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-02-27
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	P 21 21 2
Unit cell lengths	81.203, 166.890, 57.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.470 - 2.450
R-factor	0.18727
Rwork	0.184
R-free	0.25401
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8zad
RMSD bond length	0.008
RMSD bond angle	1.521
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.540
High resolution limit [Å]	2.450	5.260	2.450
Rmerge	0.049	0.031	0.217
Rmeas	0.053	0.033	0.236
Rpim	0.018	0.013	0.089
Total number of observations	250026
Number of reflections	29294	3136	2682
<I/σ(I)>	12.3
Completeness [%]	99.1	99.5	91.9
Redundancy	8.5	7.2	6.3
CC(1/2)	0.998	0.999	0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2% Tacsimate pH 7.0, 0.1 M HEPES pH 7.5, 25% PEG 3350