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

Data quality metrics extracted from 4z1o.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": "f6e017f19be8b696ea95b7f64c2a0405",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 73.784,
    "b": 73.784,
    "c": 142.906,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93950],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.150],
    "number_observations": 411125,
    "number_observations_unique": 22230,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.185
      },
      {
        "type": "R(meas)",
        "value": 0.191
      },
      {
        "type": "I/SigI",
        "value": 12.350
      },
      {
        "type": "Completeness",
        "value": 99.600
      },
      {
        "type": "Redundancy",
        "value": 18.56
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.280,2.150],
      "number_observations": 62850,
      "number_observations_unique": 3433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.867
        },
        {
          "type": "R(meas)",
          "value": 0.891
        },
        {
          "type": "I/SigI",
          "value": 3.120
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.280],
      "number_observations": 66250,
      "number_observations_unique": 3318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.603
        },
        {
          "type": "R(meas)",
          "value": 0.618
        },
        {
          "type": "I/SigI",
          "value": 4.720
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.440],
      "number_observations": 60910,
      "number_observations_unique": 3095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.409
        },
        {
          "type": "R(meas)",
          "value": 0.419
        },
        {
          "type": "I/SigI",
          "value": 7.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.630],
      "number_observations": 54591,
      "number_observations_unique": 2839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.305
        },
        {
          "type": "R(meas)",
          "value": 0.314
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.220,2.880],
      "number_observations": 49750,
      "number_observations_unique": 2618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.215
        },
        {
          "type": "I/SigI",
          "value": 14.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.720,3.220],
      "number_observations": 40769,
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "I/SigI",
          "value": 19.380
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.540,3.720],
      "number_observations": 32977,
      "number_observations_unique": 1997,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 23.750
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.390,4.540],
      "number_observations": 27537,
      "number_observations_unique": 1577,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.119
        },
        {
          "type": "I/SigI",
          "value": 26.370
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,6.390],
      "number_observations": 15491,
      "number_observations_unique": 967,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 27.030
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.150	6.390	2.280
R(merge)	0.1850	0.0930	0.6030
R(meas)	0.1910	0.0960	0.6180
Completeness [%]	99.6	99.2	100.0
Multiplicity	18.6	-	-

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
50.000	-	6.390	0.0930	0.0960	99.2
6.390	-	4.540	0.1150	0.1190	100.0
4.540	-	3.720	0.1290	0.1340	99.9
3.720	-	3.220	0.1590	0.1630	100.0
3.220	-	2.880	0.2090	0.2150	100.0
2.880	-	2.630	0.3050	0.3140	100.0
2.630	-	2.440	0.4090	0.4190	100.0
2.440	-	2.280	0.6030	0.6180	100.0
2.280	-	2.150	0.8670	0.8910	98.1