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

Data quality metrics extracted from 4ewx.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": "34015efc74b9494beddffc34131654b1",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 81.96,
    "b": 81.96,
    "c": 33.75,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.98,2.201],
    "number_observations_unique": 3848,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 14.6
      },
      {
        "type": "Completeness",
        "value": 89.6
      },
      {
        "type": "Redundancy",
        "value": 3.3
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.320,2.201],
      "number_observations": 1442,
      "number_observations_unique": 467,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 3.70
        },
        {
          "type": "Completeness",
          "value": 73.6
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.320],
      "number_observations": 1966,
      "number_observations_unique": 589,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "I/SigI",
          "value": 5.90
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.460],
      "number_observations": 1846,
      "number_observations_unique": 553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 6.30
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.630],
      "number_observations": 1367,
      "number_observations_unique": 421,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 7.10
        },
        {
          "type": "Completeness",
          "value": 79.7
        },
        {
          "type": "Redundancy",
          "value": 3.200
        }
      ]
    },
    {
      "resolution_limits": [3.110,2.840],
      "number_observations": 1593,
      "number_observations_unique": 468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "I/SigI",
          "value": 8.80
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.110],
      "number_observations": 1259,
      "number_observations_unique": 386,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 7.20
        },
        {
          "type": "Completeness",
          "value": 89.8
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.480],
      "number_observations": 875,
      "number_observations_unique": 279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 17.10
        },
        {
          "type": "Completeness",
          "value": 71.9
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [4.920,4.020],
      "number_observations": 1109,
      "number_observations_unique": 320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 24.30
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [6.960,4.920],
      "number_observations": 852,
      "number_observations_unique": 246,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 22.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 3.500
        }
      ]
    },
    {
      "resolution_limits": [20.490,6.960],
      "number_observations": 393,
      "number_observations_unique": 119,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 22.90
        },
        {
          "type": "Completeness",
          "value": 86.7
        },
        {
          "type": "Redundancy",
          "value": 3.300
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	40.980	20.490	2.460
High resolution limit [Å]	2.201	6.960	2.320
R(merge)	0.0530	0.0270	0.1030
Completeness [%]	89.6	86.7	100.0
Multiplicity	3.3	3.3	3.3

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
20.490	-	6.960	0.0270	86.7	3.3
6.960	-	4.920	0.0290	100.0	3.5
4.920	-	4.020	0.0260	100.0	3.5
4.020	-	3.480	0.0370	71.9	3.1
3.480	-	3.110	0.0590	89.8	3.3
3.110	-	2.840	0.0660	100.0	3.4
2.840	-	2.630	0.0850	79.7	3.2
2.630	-	2.460	0.0940	100.0	3.3
2.460	-	2.320	0.1030	100.0	3.3
2.320	-	2.201	0.1390	73.6	3.1