3Q5I

Crystal Structure of PBANKA_031420

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	48.467, 107.138, 54.303
Unit cell angles	90.00, 108.21, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.19723
Rwork	0.194
R-free	0.25025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hx4
RMSD bond length	0.015
RMSD bond angle	1.514
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.570	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.118	0.029	0.916
Number of reflections	30757
<I/σ(I)>	7.2		1.72
Completeness [%]	100.0	99.9	99.9
Redundancy	4.3	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20 % PEG 3350, 0.2 M CaCl2, 5 mM AMPPNP, 5 mM CaCL2, 2.5 mM MgCl2, glycerol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K