Experiment: 3GAF

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	4	289	20% PEG 1500, 0.1M MIB buffer/salt, pH 4.0, VAPOR DIFFUSION, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.39	48.54

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	SATURN 944	MULTI-LAYER OPTICS MIRRORS	2008-01-01		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	2.2	50	99.1	0.077	25.188	4.1		99242

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	2.28	93.4		0.589		3.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	1AHI	2.2	48.51	94203	4955	99.07	0.19862	0.19623	0.24425	RANDOM	43.168

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]
0.02		-0.03	-0.03		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.536
r_dihedral_angle_4_deg	19.139
r_dihedral_angle_3_deg	16.368
r_dihedral_angle_1_deg	5.929
r_scangle_it	2.775
r_scbond_it	1.76
r_angle_refined_deg	1.335
r_mcangle_it	1.234
r_mcbond_it	0.736
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.536
r_dihedral_angle_4_deg	19.139
r_dihedral_angle_3_deg	16.368
r_dihedral_angle_1_deg	5.929
r_scangle_it	2.775
r_scbond_it	1.76
r_angle_refined_deg	1.335
r_mcangle_it	1.234
r_mcbond_it	0.736
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.204
r_nbd_refined	0.203
r_xyhbond_nbd_refined	0.157
r_symmetry_hbond_refined	0.117
r_chiral_restr	0.088
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13764
Nucleic Acid Atoms
Solvent Atoms	367
Heterogen Atoms