Experiment: 2O70

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.5	277	20 % (v/v) EtOH, 100mM TrisHCl, pH 8.5, VAPOR DIFFUSION, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.48	51

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 101.815	α = 90
b = 101.815	β = 90
c = 103.915	γ = 120

Symmetry
Space Group	P 32

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	ADSC QUANTUM 315		2006-07-06	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC QUANTUM 315		2006-09-29	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.07225	ESRF	ID29
2	SYNCHROTRON	ESRF BEAMLINE ID29	0.97878, 0.97891, 0.97604	ESRF	ID29

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	1.8	103.69	99.9	0.072	17.4	5.1	111211	111211

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	1.8	1.9	100		0.409	2.8	4.9	16284

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	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	MAD	THROUGHOUT	1.8	67	105633	105633	5572	99.56	0.19777	0.19777	0.19553	0.24022	RANDOM	22.501

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]
0.31	0.15		0.31		-0.46

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.57
r_dihedral_angle_4_deg	19.236
r_dihedral_angle_3_deg	14.316
r_dihedral_angle_1_deg	4.742
r_scangle_it	2.078
r_mcangle_it	1.738
r_scbond_it	1.35
r_angle_refined_deg	1.167
r_mcbond_it	1.142
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.57
r_dihedral_angle_4_deg	19.236
r_dihedral_angle_3_deg	14.316
r_dihedral_angle_1_deg	4.742
r_scangle_it	2.078
r_mcangle_it	1.738
r_scbond_it	1.35
r_angle_refined_deg	1.167
r_mcbond_it	1.142
r_nbtor_refined	0.312
r_symmetry_hbond_refined	0.301
r_nbd_refined	0.231
r_xyhbond_nbd_refined	0.211
r_symmetry_vdw_refined	0.193
r_chiral_restr	0.077
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7895
Nucleic Acid Atoms
Solvent Atoms	1224
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
MOSFLM	data reduction
CCP4	data scaling
SHARP	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 R01GM133198.