6BBR

Room temperature neutron/X-ray structure of AAC-VIa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-08-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	I 1 2 1
Unit cell lengths	51.600, 86.100, 78.800
Unit cell angles	90.00, 94.00, 90.00

Refinement procedure

Resolution	15.000 - 2.300
R-factor	0.222
Rwork	0.221
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bc6
RMSD bond length	0.010
RMSD bond angle	0.934
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.059	0.042	0.489
Rmeas	0.070	0.050	0.582
Rpim	0.037	0.027	0.311
Number of reflections	22336	2313	2171
<I/σ(I)>	19.7
Completeness [%]	97.4	99.4	95.3
Redundancy	3.4	3.3	3.4
CC(1/2)		0.993	0.834

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	0.1 M Tris, pH 8.5, 0.3 M magnesium chloride, 15-18% PEG8000
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	0.1 M Tris, pH 8.5, 0.3 M magnesium chloride, 15-18% PEG8000