Experiment: 4QWL

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.8	293	20 MM MGAC2, 13% MPD, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

Crystal Properties
Matthews coefficient	Solvent content
3.67	66.52

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	PIXEL	PSI PILATUS 6M		2012-10-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0	SLS	X06SA

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	2.6	30	98.1	0.064	14.3		322028	315909	2	2

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	1RYP	2.6	15	315908	300112	15796	98.38	0.197	0.19388	0.19258	0.21856	RANDOM	61.356

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]
2.96		-2.11	-5.43		2.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.066
r_sphericity_free	27.691
r_sphericity_bonded	17.215
r_dihedral_angle_3_deg	14.096
r_dihedral_angle_4_deg	13.631
r_dihedral_angle_1_deg	5.128
r_long_range_B_refined	3.369
r_long_range_B_other	3.339
r_mcangle_it	2.914
r_mcangle_other	2.914

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.066
r_sphericity_free	27.691
r_sphericity_bonded	17.215
r_dihedral_angle_3_deg	14.096
r_dihedral_angle_4_deg	13.631
r_dihedral_angle_1_deg	5.128
r_long_range_B_refined	3.369
r_long_range_B_other	3.339
r_mcangle_it	2.914
r_mcangle_other	2.914
r_scangle_other	2.575
r_mcbond_it	2.188
r_mcbond_other	2.188
r_scbond_it	2.095
r_scbond_other	2.095
r_rigid_bond_restr	0.904
r_angle_refined_deg	0.877
r_angle_other_deg	0.767
r_chiral_restr	0.049
r_bond_refined_d	0.004
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002