Experiment: 2IQH

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100mM Tris HCl, 3% PEG 8000, 10% Glycerol, 10mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.36	47.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 122.099	α = 90
b = 135.105	β = 90
c = 195.183	γ = 90

Symmetry
Space Group	C 2 2 21

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		2005-06-12	M	SINGLE WAVELENGTH
2	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	0.9792	NSLS	X29A
2	SYNCHROTRON	CHESS BEAMLINE F2	1.0397, 1.0064, 0.9792	CHESS	F2

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	3.2	30	99.3	0.069	13.2	4.1		26880		13.2

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)
	3.2	3.31	97.9		0.429	3	4.1

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	AB INITIO PHASING	THROUGHOUT	3.2	30	25500	1297	100	0.27341	0.27112	0.31814	RANDOM	74.91

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]
-1.53			-0.11		1.63

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.773
r_dihedral_angle_4_deg	17.879
r_dihedral_angle_3_deg	17.305
r_scangle_it	4.794
r_dihedral_angle_1_deg	4.598
r_scbond_it	3.019
r_mcangle_it	2.456
r_angle_refined_deg	1.703
r_mcbond_it	1.446
r_nbtor_refined	0.336

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.773
r_dihedral_angle_4_deg	17.879
r_dihedral_angle_3_deg	17.305
r_scangle_it	4.794
r_dihedral_angle_1_deg	4.598
r_scbond_it	3.019
r_mcangle_it	2.456
r_angle_refined_deg	1.703
r_mcbond_it	1.446
r_nbtor_refined	0.336
r_symmetry_vdw_refined	0.322
r_nbd_refined	0.297
r_xyhbond_nbd_refined	0.187
r_symmetry_hbond_refined	0.161
r_chiral_restr	0.097
r_bond_refined_d	0.019
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	10162
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
HKL-2000	data reduction
SCALEPACK	data scaling
SHARP	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.