1AL4

GRAMICIDIN D FROM BACILLUS BREVIS (N-PROPANOL SOLVATE)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1996-09
Detector	RIGAKU RAXIS II
Spacegroup name	P 21 21 21
Unit cell lengths	32.434, 32.461, 24.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.130
R-factor	0.085
R-free	0.12100
Structure solution method	MOLECULAR PLACEMENT; DIFFERENCE MAPS
Starting model (for MR)	1alz
RMSD bond length	0.016
RMSD bond angle	0.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXL-97
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.160
High resolution limit [Å]	1.130	1.130
Rmerge	0.041	0.065
Total number of observations	67561 *
Number of reflections	9572 *
<I/σ(I)>	47.6	13.7
Completeness [%]	95.5	82.4
Redundancy	7	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7		CRYSTALLIZED BY BATCH METHODS FROM A SATURATED SOLUTION OF GRAMICIDIN D IN N-PROPANOL, PH 7.0, BATCH METHOD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	30 (mg/ml)
2	1	1	n-propanol
3	1	1	PEG4000	2 (%(w/v))