5T49

Crystal structure of SeMet derivative BhGH81

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97944
Spacegroup name	P 21 21 21
Unit cell lengths	65.540, 94.290, 159.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.120 - 2.500
R-factor	0.1441
Rwork	0.142
R-free	0.18850
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.380
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.120	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.169	0.476
Number of reflections	34789
<I/σ(I)>	14.5	7.3
Completeness [%]	99.8	99.9
Redundancy	5.9	6
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.2	291	1.4/0.35 M NaH2PO4/K2HPO4, 0.075 M Na2HPO4/citric acid