Experiment: 3N12

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	291	50mM zinc acetate dihydrate, 22%(w/v) PEG 8000 in 100mM sodium cacodylate buffer pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.24	45.11

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 50.753	α = 90
b = 48.616	β = 99.31
c = 66.752	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	110	CCD	ADSC QUANTUM 4r		2004-11-03	M	SINGLE WAVELENGTH
2	1	x-ray	110	CCD	ADSC QUANTUM 4r		2005-07-14	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL12B2	1.28228	SPring-8	BL12B2
2	SYNCHROTRON	SPRING-8 BEAMLINE BL12B2	1.28284, 1.25233, 1.2902	SPring-8	BL12B2

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
1,2	1.11	30	94.5	0.055	0.038	16.5	2.6	125749	118833

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)
	1.11	1.16	91.3		0.577	0.481	2.9	2.6	14413

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.2	16.47	89815	4790	94.28	0.19875	0.198	0.21309	RANDOM	12.205

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]
-0.25		-0.37	-0.18		0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.598
r_dihedral_angle_4_deg	14.127
r_dihedral_angle_3_deg	10.149
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.41
r_scbond_it	0.978
r_angle_refined_deg	0.877
r_mcangle_it	0.606
r_mcbond_it	0.309
r_chiral_restr	0.061

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.598
r_dihedral_angle_4_deg	14.127
r_dihedral_angle_3_deg	10.149
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.41
r_scbond_it	0.978
r_angle_refined_deg	0.877
r_mcangle_it	0.606
r_mcbond_it	0.309
r_chiral_restr	0.061
r_gen_planes_refined	0.004
r_bond_refined_d	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2558
Nucleic Acid Atoms
Solvent Atoms	302
Heterogen Atoms	8

Software

Software
Software Name	Purpose
HKL-2000	data collection
SOLVE	phasing
REFMAC	refinement
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.