5H81

HETEROYOHIMBINE SYNTHASE THAS2 FROM CATHARANTHUS ROSEUS - COMPLEX WITH NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	70.960, 83.790, 117.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.480 - 2.100
R-factor	0.1885
Rwork	0.186
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fi3
RMSD bond length	0.011
RMSD bond angle	1.469
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.480	35.480	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.106	0.026	0.905
Rpim	0.041	0.010	0.349
Total number of observations	307785	3624	23309
Number of reflections	41492
<I/σ(I)>	16.5	65.5	2.4
Completeness [%]	99.9	98.5	99.8
Redundancy	7.4	6.7	7.6
CC(1/2)	0.998	1.000	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NULL