Experiment: 2H19

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	27 - 30 % PEG 4,000, 0.1M Sodium Citrate pH 5-5.8, 0.2 M Ammonium Acetate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.78

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 47.196	α = 90
b = 59.438	β = 90
c = 110.46	γ = 90

Symmetry
Space Group	P 21 21 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	MAR CCD 165 mm		2006-05-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.97620	ESRF	ID29

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	55	99.6	0.115	13.6	5.2	21619	21619

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.11	99.2		0.396	4	3.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	1SU9	2	55	21619	20472	1104	99.5	0.202	0.18384	0.18095	0.23682	Copied from 1SU9 free set and extended as necessary	13.022

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]
-0.68			0.65		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.915
r_dihedral_angle_4_deg	14.82
r_dihedral_angle_3_deg	14.258
r_dihedral_angle_1_deg	6.237
r_scangle_it	3.981
r_scbond_it	2.578
r_angle_refined_deg	1.597
r_mcangle_it	1.579
r_mcbond_it	0.998
r_nbtor_refined	0.304

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.915
r_dihedral_angle_4_deg	14.82
r_dihedral_angle_3_deg	14.258
r_dihedral_angle_1_deg	6.237
r_scangle_it	3.981
r_scbond_it	2.578
r_angle_refined_deg	1.597
r_mcangle_it	1.579
r_mcbond_it	0.998
r_nbtor_refined	0.304
r_nbd_refined	0.198
r_symmetry_vdw_refined	0.171
r_xyhbond_nbd_refined	0.169
r_symmetry_hbond_refined	0.141
r_chiral_restr	0.109
r_bond_refined_d	0.016
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2251
Nucleic Acid Atoms
Solvent Atoms	166
Heterogen Atoms	8

Software

Software
Software Name	Purpose
REFMAC	refinement
ProDC	data collection
MOSFLM	data reduction
CCP4	data reduction
CCP4	data scaling
MOLREP	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.