Experiment: 1AL4

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ALZ	PDB ENTRY 1ALZ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		CRYSTALLIZED BY BATCH METHODS FROM A SATURATED SOLUTION OF GRAMICIDIN D IN N-PROPANOL, PH 7.0, BATCH METHOD

Crystal Properties
Matthews coefficient	Solvent content
1.69	27.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.434	α = 90
b = 32.461	β = 90
c = 24.148	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	120	IMAGE PLATE	RIGAKU RAXIS II	COLLIMATOR	1996-09-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.13	100	95.5	0.041	0.041	47.6	7		67561		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.13	1.16	82.4		0.065	0.065	13.7	2.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR PLACEMENT; DIFFERENCE MAPS	FREE R-VALUE	PDB ENTRY 1ALZ	1.13	100	9571	563	95.5	0.087	0.085		0.121	5% OF REFLECTIONS IN THIN RESOLUTION SHELLS.

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
8	369.47	316.72

RMS Deviations
Key	Refinement Restraint Deviation
s_from_restr_planes	0.411
s_zero_chiral_vol	0.166
s_non_zero_chiral_vol	0.105
s_angle_d	0.033
s_approx_iso_adps	0.029
s_similar_adp_cmpnt	0.028
s_bond_d	0.016
s_rigid_bond_adp_cmpnt	0.005
s_similar_dist
s_anti_bump_dis_restr

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	292
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	40

Software

Software
Software Name	Purpose
SHELXL-97	model building
SHELXL-97	refinement
DENZO	data reduction
SCALEPACK	data scaling
SHELXL-97	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.