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

Data quality metrics extracted from 2oha.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": "f88b31e0ca5e97b9e33c01a0b28d0d62",
  "space_group_name": "P 6",
  "unit_cell": {
    "a": 90.18,
    "b": 90.18,
    "c": 45.34,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.59,1.54],
    "number_observations_unique": 26942,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 16.000
      },
      {
        "type": "Completeness",
        "value": 85.400
      },
      {
        "type": "Redundancy",
        "value": 2.890
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.59,1.54],
      "number_observations": 649,
      "number_observations_unique": 603,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 19.40
        },
        {
          "type": "Redundancy",
          "value": 1.08
        }
      ]
    },
    {
      "resolution_limits": [1.65,1.59],
      "number_observations": 2211,
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 3.3
        },
        {
          "type": "Completeness",
          "value": 54.10
        },
        {
          "type": "Redundancy",
          "value": 1.30
        }
      ]
    },
    {
      "resolution_limits": [1.73,1.65],
      "number_observations": 4315,
      "number_observations_unique": 2575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 4.2
        },
        {
          "type": "Completeness",
          "value": 82.00
        },
        {
          "type": "Redundancy",
          "value": 1.67
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.73],
      "number_observations": 8068,
      "number_observations_unique": 3044,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 97.50
        },
        {
          "type": "Redundancy",
          "value": 2.63
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.82],
      "number_observations": 10150,
      "number_observations_unique": 3148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "I/SigI",
          "value": 8.6
        },
        {
          "type": "Completeness",
          "value": 99.80
        },
        {
          "type": "Redundancy",
          "value": 3.21
        }
      ]
    },
    {
      "resolution_limits": [2.08,1.94],
      "number_observations": 10269,
      "number_observations_unique": 3141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 11.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.25
        }
      ]
    },
    {
      "resolution_limits": [2.29,2.08],
      "number_observations": 10475,
      "number_observations_unique": 3155,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 16.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.30
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.29],
      "number_observations": 10592,
      "number_observations_unique": 3156,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 19.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.34
        }
      ]
    },
    {
      "resolution_limits": [3.31,2.63],
      "number_observations": 10755,
      "number_observations_unique": 3170,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 23.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.38
        }
      ]
    },
    {
      "resolution_limits": [29.59,3.31],
      "number_observations": 10996,
      "number_observations_unique": 3250,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 31.4
        },
        {
          "type": "Completeness",
          "value": 99.70
        },
        {
          "type": "Redundancy",
          "value": 3.32
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	29.590	29.590	1.650
High resolution limit [Å]	1.540	3.310	1.590
R(merge)	0.0480	0.0370	0.1650
Completeness [%]	85.4	99.7	54.1
Multiplicity	2.9	3.3	1.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
29.590	-	3.310	0.0370	99.7	3.3
3.310	-	2.630	0.0420	100.0	3.4
2.630	-	2.290	0.0490	100.0	3.3
2.290	-	2.080	0.0580	100.0	3.3
2.080	-	1.940	0.0780	100.0	3.3
1.940	-	1.820	0.1070	99.8	3.2
1.820	-	1.730	0.1390	97.5	2.6
1.730	-	1.650	0.1520	82.0	1.7
1.650	-	1.590	0.1650	54.1	1.3
1.590	-	1.540	0.1440	19.4	2.1