1W5U

GRAMICIDIN D FROM BACILLUS BREVIS (ETHANOL SOLVATE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 5ID-B
Synchrotron site	APS
Beamline	5ID-B
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	30.060, 31.300, 51.691
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.140
R-factor	0.1714
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1av2
RMSD bond length	0.015
RMSD bond angle	0.036
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	20.000
High resolution limit [Å]	1.140	1.140
Rmerge	0.070	0.340
Number of reflections	33140
<I/σ(I)>	20.5	6.4
Completeness [%]	98.7	97.2
Redundancy	8.25	4.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				BATCH CRYSTALLIZATION WITH 30 MG/ML GRAMICIDIN AND SATURATED RBCL IN ETHANOL