9JB6

Crystal structure of AcrIIC1Boe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-03
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97776
Spacegroup name	H 3
Unit cell lengths	131.249, 131.249, 80.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.900 - 2.490
R-factor	0.1991
Rwork	0.197
R-free	0.25510
Structure solution method	SAD
RMSD bond length	0.001
RMSD bond angle	0.379
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.490	6.780	2.500
Rmerge	0.134	0.095	1.302
Rmeas	0.141	0.100	1.375
Rpim	0.044	0.032	0.438
Number of reflections	18063	903	926
<I/σ(I)>	9.1
Completeness [%]	100.0	99.9	100
Redundancy	10.4	10.1	9.8
CC(1/2)	0.983	0.992	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		289.15	800 mM Sodium phosphate monobasic, 1200 mM Potassium phosphate dibasic and 100 mM Sodium acetate/ Acetic acid pH 4.5