5TA1

Crystal structure of BuGH86wt

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-07
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	I 2 3
Unit cell lengths	167.660, 167.660, 167.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	118.550 - 2.300
R-factor	0.1706
Rwork	0.168
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4aw7
RMSD bond length	0.010
RMSD bond angle	1.340
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	118.550	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.109	0.566
Number of reflections	34836
<I/σ(I)>	14.8	4.7
Completeness [%]	100.0	100
Redundancy	11.2	11.2
CC(1/2)	0.997	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.16 M CaOAc, 0.08 M Na cacodylate, 14.4% PEG 3350, 20% glycerol