Experiment: 1BYZ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
in silico model	Other		448 random atoms

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8		91% 2-METHYL-2,4-PENTANEDIOL, 78mM TRIETHANOLAMINE-HCL pH8, 52mM ETHANOLAMINE-HCL pH9.75, pH 8.0, VAPOR DIFFUSION, SITTING DROP

Crystal Properties
Matthews coefficient	Solvent content
1.69	27.13

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 20.846	α = 102.4
b = 20.909	β = 95.33
c = 27.057	γ = 119.62

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	100	IMAGE PLATE	MARRESEARCH		1994-11-15	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	0.9	25.7	85.9	0.076	16.3	3.3		23681		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	0.9	0.93	36		0.141	4.3	1.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	448 RANDOM ATOMS	0.9	25.7	2	23681	2368	85.9	0.086	0.085		0.105	EVERY TENTH REFLECTION SAME TEST SET FOR SHELXL-93 AND SHELXL-97

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
7	544	478.97

RMS Deviations
Key	Refinement Restraint Deviation
s_anti_bump_dis_restr	0.192
s_approx_iso_adps	0.108
s_zero_chiral_vol	0.065
s_similar_adp_cmpnt	0.026
s_bond_d	0.025
s_from_restr_planes	0.017
s_similar_dist	0.016
s_rigid_bond_adp_cmpnt	0.006
s_angle_d
s_non_zero_chiral_vol

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	408
Nucleic Acid Atoms
Solvent Atoms	30
Heterogen Atoms	41

Software

Software
Software Name	Purpose
SHAKE	model building
SnB	phasing
SHELXL	refinement
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.