Experiment: 2FEZ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285	0.1 M Na-Hepes, pH 7.5, 15% PEG 4000, 0.2 M magnesium choride, 5 mM dithiothreitol, VAPOR DIFFUSION, HANGING DROP, temperature 285K

Crystal Properties
Matthews coefficient	Solvent content
2.74	55.09

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 78.172	α = 90
b = 83.614	β = 90
c = 140.815	γ = 90

Symmetry
Space Group	I 2 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	100	CCD	MARRESEARCH		2004-11-28
2	1	x-ray	100	CCD	MARRESEARCH		2004-11-28	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3	0.931	ESRF	ID14-3
2	SYNCHROTRON	ESRF BEAMLINE BM14	0.9783,0.9887,0.9686	ESRF	BM14

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
2	2	44.4	100	0.089	20.6	11.1	31575	31575

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)
2	2	2.11	100		0.47	4.2	10	4565

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	2	42	29959	29959	1591	99.98	0.20837	0.20837	0.20727	0.22842	RANDOM	25.521

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]
1.18			-0.93		-0.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.789
r_dihedral_angle_4_deg	20.318
r_dihedral_angle_3_deg	14.78
r_dihedral_angle_1_deg	5.023
r_scangle_it	2.073
r_scbond_it	1.249
r_angle_refined_deg	1.061
r_mcangle_it	0.767
r_mcbond_it	0.443
r_symmetry_vdw_refined	0.402

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.789
r_dihedral_angle_4_deg	20.318
r_dihedral_angle_3_deg	14.78
r_dihedral_angle_1_deg	5.023
r_scangle_it	2.073
r_scbond_it	1.249
r_angle_refined_deg	1.061
r_mcangle_it	0.767
r_mcbond_it	0.443
r_symmetry_vdw_refined	0.402
r_nbtor_refined	0.294
r_symmetry_hbond_refined	0.218
r_nbd_refined	0.187
r_xyhbond_nbd_refined	0.142
r_chiral_restr	0.073
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2847
Nucleic Acid Atoms
Solvent Atoms	240
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling
SOLVE	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.