5E86

isolated SBD of BiP with loop34 modification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	34.536, 82.593, 150.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.297 - 2.681
R-factor	0.2184
Rwork	0.216
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.709
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.300	2.730
High resolution limit [Å]	2.680	2.680
Rmerge	0.041	0.092
Number of reflections	6391
<I/σ(I)>	38.6	9.6
Completeness [%]	99.8	95.8
Redundancy	4.6	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	297	2.5 M ammonium sulfate, 0.1 M acetate acid, pH 5.0, and 66.7 mM sodium malonate, pH 7.0