Experiment: 3AL1

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		Direct methods (SHELXS)

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8		EQUAL VOLUMES OF 10 MG/ML D-ALPHA-1 AND 10 MG/ML L-ALPHA-1 WERE MIXED IMMEDIATELY BEFORE CRYSTALLIZATION. THE RESERVOIR SOLUTION CONTAINED 90-93% 2-METHYL-2,4-PENTANEDIOL, 0.075 M ETHANOLAMINE HCL PH 9.75, 0.05 M TRIETHANOLAMINE HCL PH 8. THE HANGING DROP CONTAINED EQUAL VOLUMES OF RESERVOIR AND 10 MG/ML D,L MIX ALPHA-1. THE ACIDIC PEPTIDE PARTWAY TITRATES THE BASIC BUFFERS TO REACH THE UNKNOWN RESULTANT PH., vapor diffusion - hanging drop

Crystal Properties
Matthews coefficient	Solvent content
1.61	14.8

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 20.544	�� = 101.16
b = 20.859	�� = 97.03
c = 26.055	�� = 118.06

Symmetry
Space Group	P -1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	115	IMAGE PLATE	MARRESEARCH		1996-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12C		NSLS	X12C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	0.75	18	71.5	10	10.6	1.4		33573		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	0.75	0.78	24.9		2	1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	DIRECT METHODS	FREE R	0.75	18	33290	3329	71.6	0.131	0.13		0.145	EVERY TENTH REFLECTION

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
11	250.04	237.88

RMS Deviations
Key	Refinement Restraint Deviation
s_zero_chiral_vol	0.101
s_anti_bump_dis_restr	0.086
s_approx_iso_adps	0.04
s_bond_d	0.038
s_similar_adp_cmpnt	0.038
s_similar_dist	0.028
s_from_restr_planes	0.017
s_rigid_bond_adp_cmpnt	0.007
s_angle_d
s_non_zero_chiral_vol

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	204
Nucleic Acid Atoms
Solvent Atoms	21
Heterogen Atoms	16

Software

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

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.