Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3f1k.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "c84224d2dcd51ef752a06bc7b747b2b3",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 88.509,
    "b": 88.509,
    "c": 80.419,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97887,0.97864,0.96860,0.97990],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [44.250,2.500],
    "number_observations_unique": 12975,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.114
      },
      {
        "type": "I/SigI",
        "value": 16.6
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 21.760
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.59,2.50],
      "number_observations": 27480,
      "number_observations_unique": 1282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.40
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.59],
      "number_observations": 28299,
      "number_observations_unique": 1267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.383
        },
        {
          "type": "I/SigI",
          "value": 6.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.28
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.69],
      "number_observations": 28503,
      "number_observations_unique": 1276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.26
        }
      ]
    },
    {
      "resolution_limits": [2.96,2.82],
      "number_observations": 28682,
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 10.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.26
        }
      ]
    },
    {
      "resolution_limits": [3.15,2.96],
      "number_observations": 28659,
      "number_observations_unique": 1284,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 12.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.25
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.15],
      "number_observations": 28823,
      "number_observations_unique": 1294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "I/SigI",
          "value": 15.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.19
        }
      ]
    },
    {
      "resolution_limits": [3.73,3.39],
      "number_observations": 28545,
      "number_observations_unique": 1291,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 21.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 22.01
        }
      ]
    },
    {
      "resolution_limits": [4.27,3.73],
      "number_observations": 28580,
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 25.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.83
        }
      ]
    },
    {
      "resolution_limits": [5.38,4.27],
      "number_observations": 28701,
      "number_observations_unique": 1311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "I/SigI",
          "value": 29.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 21.84
        }
      ]
    },
    {
      "resolution_limits": [44.25,5.38],
      "number_observations": 28232,
      "number_observations_unique": 1385,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 28.5
        },
        {
          "type": "Completeness",
          "value": 99.40
        },
        {
          "type": "Redundancy",
          "value": 19.49
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	44.250	44.250	2.690
High resolution limit [Å]	2.500	5.380	2.590
R(merge)	0.1140	0.0960	0.3830
Completeness [%]	99.9	99.4	100.0
Multiplicity	21.8	19.5	22.3

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
44.250	-	5.380	0.0960	99.4	19.5
5.380	-	4.270	0.0880	100.0	21.8
4.270	-	3.730	0.0960	100.0	21.8
3.730	-	3.390	0.1090	100.0	22.0
3.390	-	3.150	0.1460	100.0	22.2
3.150	-	2.960	0.1920	100.0	22.3
2.960	-	2.820	0.2410	100.0	22.3
2.820	-	2.690	0.2830	100.0	22.3
2.690	-	2.590	0.3830	100.0	22.3
2.590	-	2.500	0.4240	100.0	21.4