6LDL

Crystal structure of CYP116B46-N(20-445) from Tepidiphilus thermophilus in complex with HEME

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-27
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9998
Spacegroup name	P 21 21 21
Unit cell lengths	53.471, 75.511, 105.148
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.520 - 1.380
R-factor	0.1502
Rwork	0.149
R-free	0.17320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6gii
RMSD bond length	0.014
RMSD bond angle	2.034
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.430
High resolution limit [Å]	1.380	2.970	1.380
Rmerge	0.076	0.056	0.436
Rmeas	0.082	0.060	0.475
Rpim	0.030	0.022	0.185
Total number of observations	634438
Number of reflections	85629	9098	7892
<I/σ(I)>	7.6
Completeness [%]	97.6	99.1	91.5
Redundancy	7.4	7.3	5.9
CC(1/2)		0.997	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	298	0.1M BICINE pH 8.5, 40% PEG1500 5% propanol