Experiment: 2QEN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		20% PEG 3350, PH 6.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 297K, pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.13

Symmetry
Space Group	C 1 2 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	MAR CCD 165 mm		2005-09-09	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.2836,0.849972	ESRF	ID23-1

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	2.25	28.3	95	0.043		3.1		18280			33.1

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	2.25	2.3	91.6		0.12	0.12		2.7

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	2.25	28.3	18280	985	95	0.199	0.197	0.248	RANDOM	32.13

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]
1.52		0.15	-0.18		-1.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.005
r_dihedral_angle_4_deg	18.017
r_dihedral_angle_3_deg	17.835
r_dihedral_angle_1_deg	5.427
r_scangle_it	2.586
r_scbond_it	1.61
r_angle_refined_deg	1.314
r_mcangle_it	0.935
r_mcbond_it	0.57
r_nbtor_refined	0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.005
r_dihedral_angle_4_deg	18.017
r_dihedral_angle_3_deg	17.835
r_dihedral_angle_1_deg	5.427
r_scangle_it	2.586
r_scbond_it	1.61
r_angle_refined_deg	1.314
r_mcangle_it	0.935
r_mcbond_it	0.57
r_nbtor_refined	0.3
r_symmetry_hbond_refined	0.228
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.195
r_xyhbond_nbd_refined	0.158
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
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