Experiment: 2C9S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HL5	PDB ENTRY 1HL5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.75		2.5M AMMONIUM SULPHATE,0.1M NACL,50MM ACETATE BUFFER, pH 4.75

Crystal Properties
Matthews coefficient	Solvent content
2	39

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	MARRESEARCH	MIRRORS	2003-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14		ESRF	BM14

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	1.24	30	96	0.06	18	3.2		67983

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	1.24	1.28	78.4		0.37	2.3	2.2

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	PDB ENTRY 1HL5	1.24	19.9	65893	2061	95.9	0.154	0.152	0.194	RANDOM	10.82

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]
-0.86		0.03	0.07		0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.256
r_dihedral_angle_3_deg	14.8
r_dihedral_angle_1_deg	13.34
r_dihedral_angle_4_deg	9.233
r_scangle_it	4.468
r_scbond_it	3.501
r_mcangle_it	2.619
r_angle_other_deg	2.248
r_mcbond_it	2.18
r_angle_refined_deg	2.105

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.256
r_dihedral_angle_3_deg	14.8
r_dihedral_angle_1_deg	13.34
r_dihedral_angle_4_deg	9.233
r_scangle_it	4.468
r_scbond_it	3.501
r_mcangle_it	2.619
r_angle_other_deg	2.248
r_mcbond_it	2.18
r_angle_refined_deg	2.105
r_symmetry_vdw_refined	0.308
r_symmetry_hbond_refined	0.272
r_xyhbond_nbd_refined	0.266
r_nbd_refined	0.26
r_symmetry_vdw_other	0.221
r_nbd_other	0.21
r_nbtor_refined	0.171
r_chiral_restr	0.127
r_nbtor_other	0.099
r_bond_refined_d	0.021
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded