Experiment: 1JU9

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	MPD, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.89

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	IMAGE PLATE	RIGAKU RAXIS IV++	CONFOCAL	2000-09-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	2	28.63	90.7	0.037	0.037	11.4	2	41422	41422			26.9

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)
	2.01	2.07	100		0.065	0.065	8.9	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 1HLD	2	20	41422	41073	1252	90.8	0.1956	0.19673	0.19563	0.23158	RANDOM	28.007

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]
1.32		-0.04	-2.4		1.06

RMS Deviations
Key	Refinement Restraint Deviation
p_multtor_nbd	16.399
p_singtor_nbd	4.044
p_scangle_it	3.799
p_scbond_it	2.295
p_angle_deg	1.526
p_mcangle_it	1.33
p_mcbond_it	0.735
p_xyhbond_nbd	0.138
p_chiral_restr	0.102
p_bond_d	0.012

RMS Deviations
Key	Refinement Restraint Deviation
p_multtor_nbd	16.399
p_singtor_nbd	4.044
p_scangle_it	3.799
p_scbond_it	2.295
p_angle_deg	1.526
p_mcangle_it	1.33
p_mcbond_it	0.735
p_xyhbond_nbd	0.138
p_chiral_restr	0.102
p_bond_d	0.012
p_plane_restr	0.005
p_angle_d
p_planar_d
p_hb_or_metal_coord
p_xhyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor