Experiment: 3IEZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	30% PEG-MME, 0.2M ammonium sulfate, 0.1M MES, 1:100 (w/w) chymotrypsin, pH 6.5, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
1.87	34.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.083	α = 90
b = 47.256	β = 95.51
c = 46.661	γ = 90

Symmetry
Space Group	P 1 21 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	CCD	MARMOSAIC 300 mm CCD		2009-06-20	M	SINGLE WAVELENGTH
2	1	x-ray	100	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.97946	APS	23-ID-B
2	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.07205	APS	23-ID-B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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
1,2	1.5	50	98.8	0.042	17.3	5.7		31015

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.5	1.53	87.5		0.239		2.5	1356

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	1.5	30	30969	1038	98.74	0.209	0.207	0.21	0.257	0.26	THIN SHELLS (SFTOOLS)	15.078

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]
0.24		-0.49	-0.45		0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.59
r_dihedral_angle_3_deg	12.894
r_dihedral_angle_4_deg	6.092
r_dihedral_angle_1_deg	5.457
r_scangle_it	5.052
r_scbond_it	3.128
r_mcangle_it	2.134
r_angle_refined_deg	1.59
r_mcbond_it	1.192
r_angle_other_deg	0.874

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.59
r_dihedral_angle_3_deg	12.894
r_dihedral_angle_4_deg	6.092
r_dihedral_angle_1_deg	5.457
r_scangle_it	5.052
r_scbond_it	3.128
r_mcangle_it	2.134
r_angle_refined_deg	1.59
r_mcbond_it	1.192
r_angle_other_deg	0.874
r_mcbond_other	0.309
r_chiral_restr	0.086
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1486
Nucleic Acid Atoms
Solvent Atoms	130
Heterogen Atoms	8

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SHELX	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
HKL-2000	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.