1J49

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2DLD	PDB ENTRY 2DLD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5		pH 5.0

Crystal Properties
Matthews coefficient	Solvent content
2.45	49

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	IMAGE PLATE	MARRESEARCH	MIRRORS	1994-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	2.2	15	98.7	0.071	19.4	5.8		38147		2	36.1

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)
	2.2	2.24	93.3		0.21	3.73	6.82

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 (EXCEPT FOR THE LAST 2 REFINEMENT CYCLES)	PDB ENTRY 2DLD	2.2	15	37544	1884	98.7	0.209	0.207	0.271	RANDOM	44.4

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	35.6
p_staggered_tor	18.8
p_planar_tor	4.3
p_mcangle_it	1.5
p_scangle_it	1.4
p_mcbond_it	0.8
p_scbond_it	0.8
p_multtor_nbd	0.3
p_xhyhbond_nbd	0.23
p_xyhbond_nbd	0.23

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	35.6
p_staggered_tor	18.8
p_planar_tor	4.3
p_mcangle_it	1.5
p_scangle_it	1.4
p_mcbond_it	0.8
p_scbond_it	0.8
p_multtor_nbd	0.3
p_xhyhbond_nbd	0.23
p_xyhbond_nbd	0.23
p_singtor_nbd	0.2
p_planar_d	0.033
p_chiral_restr	0.03
p_plane_restr	0.026
p_angle_d	0.025
p_bond_d	0.015
p_angle_deg
p_hb_or_metal_coord
p_orthonormal_tor
p_special_tor