5BRO

Crystal structure of modified HexB (modB)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-18
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 42 21 2
Unit cell lengths	126.470, 126.470, 88.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.400
R-factor	0.19009
Rwork	0.187
R-free	0.24014
RMSD bond length	0.013
RMSD bond angle	1.610
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.143	0.698
Number of reflections	28619
<I/σ(I)>	12.3	2.6
Completeness [%]	100.0	99.9
Redundancy	12	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	288	0.2 M Sodium Formate, 20% PEG 3350