4KXO

Crystal Structure of BBBB at pH 10.0 with MPD as the cryoprotectant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-09-06
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	C 2 2 21
Unit cell lengths	52.330, 150.539, 79.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.000
R-factor	0.2397
Rwork	0.237
R-free	0.29046
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sxg
RMSD bond length	0.018
RMSD bond angle	1.789
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.076	0.032	0.370
Number of reflections	20494
<I/σ(I)>	8.2
Completeness [%]	94.9	99.4	98.8
Redundancy	4.4	4.4	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	10	298	1% PEG 4000, 5% MPD, 5 mM manganese chloride, 100 mM ammonium sulfate, 70 mM sodium chloride, 50 mM glycine, 30 mM sodium acetate with 20% MPD as cryoprotectant, pH 10.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K