6ZAN

Isopenicillin N synthase in complex with Fe, the oxygen surrogate NO and ACV.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-26
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	41.236, 74.404, 101.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.928 - 1.350
R-factor	0.1671
Rwork	0.166
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1blz
RMSD bond length	0.006
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.450	74.450	1.390
High resolution limit [Å]	1.349	6.040	1.350
Rmerge	0.163	0.051	4.194
Rmeas	0.169	0.053	4.361
Rpim	0.047	0.015	1.189
Number of reflections	69251	899	5033
<I/σ(I)>	9.4	30.9	1.2
Completeness [%]	100.0	100	100
Redundancy	13.1	12.3	13
CC(1/2)	0.999	0.999	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.5	298	1.7 M Li2SO4, 0.1M TRIS pH8.5