Experiment: 2AH4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1GBT	PDB entry 1GBT with ligand and solvent removed

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	298	ammonium sulfate, bis-tris propane, calcium chloride, 4-nitrophenyl 4-guanidinobenzoate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.19	43

Symmetry
Space Group	P 21 21 21

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		2005-04-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1	1.00000	ALS	8.3.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.13	43.85	99.97	0.056	0.056	11.9	3.5	75171	75171		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.13	1.19		71.1	0.533	0.533	1.5	1.6

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 1GBT with ligand and solvent removed	1.13	43.85	75169	75169	3830	99.97	0.12	0.12	0.119	0.146	RANDOM	8.644

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			-0.39		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.355
r_dihedral_angle_4_deg	18.001
r_sphericity_free	13.627
r_dihedral_angle_3_deg	11.903
r_dihedral_angle_1_deg	6.609
r_scangle_it	5.931
r_rigid_bond_restr	5.558
r_sphericity_bonded	5.3
r_scbond_it	4.63
r_mcangle_it	3.563

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.355
r_dihedral_angle_4_deg	18.001
r_sphericity_free	13.627
r_dihedral_angle_3_deg	11.903
r_dihedral_angle_1_deg	6.609
r_scangle_it	5.931
r_rigid_bond_restr	5.558
r_sphericity_bonded	5.3
r_scbond_it	4.63
r_mcangle_it	3.563
r_mcbond_it	2.719
r_angle_other_deg	2.686
r_angle_refined_deg	1.794
r_mcbond_other	1.429
r_nbd_refined	0.364
r_symmetry_vdw_other	0.282
r_symmetry_vdw_refined	0.279
r_symmetry_hbond_refined	0.271
r_nbd_other	0.26
r_xyhbond_nbd_refined	0.211
r_chiral_restr	0.148
r_metal_ion_refined	0.128
r_nbtor_other	0.093
r_bond_refined_d	0.016
r_gen_planes_other	0.011
r_gen_planes_refined	0.01
r_bond_other_d	0.004