Experiment: 2GAI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.8	291	33% Jeffamine M-600, 100 mM sodium citrate/HCl, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.82	56.34

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.118	α = 83.4
b = 95.421	β = 86.15
c = 96.508	γ = 84.87

Symmetry
Space Group	P 1

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 4	mirrors	2004-11-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.9756	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	1.7	41.56	95.6	0.07	10.5		167812	167812

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	1.7	1.79	95.1		0.44	3

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	PDB ENTRY 1ECL	1.7	41.56	167804	159417	8387	95.91	0.199	0.199	0.197	0.232	RANDOM	12.716

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]
0.78	0.51	0.03	-0.33	0.69	-0.71

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.575
r_dihedral_angle_4_deg	19.272
r_dihedral_angle_3_deg	14.532
r_dihedral_angle_1_deg	5.263
r_scangle_it	4.644
r_scbond_it	2.86
r_angle_refined_deg	1.758
r_mcangle_it	1.659
r_mcbond_it	1.056
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.575
r_dihedral_angle_4_deg	19.272
r_dihedral_angle_3_deg	14.532
r_dihedral_angle_1_deg	5.263
r_scangle_it	4.644
r_scbond_it	2.86
r_angle_refined_deg	1.758
r_mcangle_it	1.659
r_mcbond_it	1.056
r_nbtor_refined	0.306
r_nbd_refined	0.209
r_symmetry_vdw_refined	0.164
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.12
r_symmetry_hbond_refined	0.114
r_bond_refined_d	0.014
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9428
Nucleic Acid Atoms
Solvent Atoms	1054
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
MOSFLM	data reduction
CCP4	data scaling
AMoRE	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.