Experiment: 4ESP

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.2 M Sodium citrate tribasic dihydrate, 0.1 M Sodium cacodylate trihydrate, 15% v/v 2-Propanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.12	60.57

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.574	α = 90
b = 58.574	β = 90
c = 101.717	γ = 90

Symmetry
Space Group	P 41 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	IMAGE PLATE	MAR scanner 300 mm plate		2009-11-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	1.0	APS	21-ID-G

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	1.1	50.76	99.6	0.172	13.6	26.4		71959

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	1.1	1.12	98.8		0.471		15.8	3510

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.1	50.76	71849	3629	99.52	0.1687	0.168	0.1827	RANDOM	14.2579

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]
0.81			0.81		-1.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.004
r_dihedral_angle_4_deg	24.162
r_sphericity_free	18.224
r_dihedral_angle_3_deg	13.915
r_sphericity_bonded	12.143
r_scangle_it	7.207
r_dihedral_angle_1_deg	6.095
r_scbond_it	5.516
r_mcangle_it	3.688
r_rigid_bond_restr	3.448

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.004
r_dihedral_angle_4_deg	24.162
r_sphericity_free	18.224
r_dihedral_angle_3_deg	13.915
r_sphericity_bonded	12.143
r_scangle_it	7.207
r_dihedral_angle_1_deg	6.095
r_scbond_it	5.516
r_mcangle_it	3.688
r_rigid_bond_restr	3.448
r_angle_refined_deg	2.954
r_mcbond_it	2.564
r_chiral_restr	0.168
r_bond_refined_d	0.036
r_gen_planes_refined	0.016

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	981
Nucleic Acid Atoms
Solvent Atoms	174
Heterogen Atoms	40

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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.