5TA7

Crystal structure of BuGH117Bwt

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	2015-05-04
Detector	RAYONIX MX-300
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	84.350, 100.300, 112.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.910 - 2.350
R-factor	0.1642
Rwork	0.162
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ak5
RMSD bond length	0.007
RMSD bond angle	1.296
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.000	2.480
High resolution limit [Å]	2.350	2.350
Rmerge	0.147	0.463
Number of reflections	40335
<I/σ(I)>	11.6	4.2
Completeness [%]	99.6	98.4
Redundancy	7.1	7
CC(1/2)	0.993	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	0.1-0.18M LiSo4, 0.1M Tris-HCl, 25-30% PEG 4000