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

Data quality metrics extracted from 4j3s.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": "553aacc0b1d79f8f443f53a6ace582d9",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 169.26,
    "b": 81.24,
    "c": 58.23,
    "alpha": 90.00,
    "beta": 101.14,
    "gamma": 90.00
  },
  "wavelengths": [0.99200],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.750],
    "number_observations_unique": 77622,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "I/SigI",
        "value": 14.440
      },
      {
        "type": "Completeness",
        "value": 98.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.750],
      "number_observations": 38495,
      "number_observations_unique": 12233,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "R(meas)",
          "value": 0.569
        },
        {
          "type": "I/SigI",
          "value": 2.770
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [1.980,1.850],
      "number_observations": 38411,
      "number_observations_unique": 11876,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "R(meas)",
          "value": 0.334
        },
        {
          "type": "I/SigI",
          "value": 4.950
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.140,1.980],
      "number_observations": 35795,
      "number_observations_unique": 11040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 8.140
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.340,2.140],
      "number_observations": 32962,
      "number_observations_unique": 10165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "I/SigI",
          "value": 12.300
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.620,2.340],
      "number_observations": 29656,
      "number_observations_unique": 9187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "I/SigI",
          "value": 16.050
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.620],
      "number_observations": 25916,
      "number_observations_unique": 8094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 21.740
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.690,3.020],
      "number_observations": 21167,
      "number_observations_unique": 6773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 28.940
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [5.210,3.690],
      "number_observations": 16347,
      "number_observations_unique": 5301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 35.220
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [50.0,5.210],
      "number_observations": 9222,
      "number_observations_unique": 2953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 36.270
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.750	5.210	1.850
R(merge)	0.0600	0.0250	0.2810
R(meas)	-	0.0300	0.3340
Completeness [%]	98.8	96.8	99.8

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

Resolution [Å]			R(merge)	R(meas)	Completeness [%]
50.000	-	5.210	0.0250	0.0300	96.8
5.210	-	3.690	0.0280	0.0330	98.0
3.690	-	3.020	0.0350	0.0420	98.0
3.020	-	2.620	0.0500	0.0600	99.0
2.620	-	2.340	0.0730	0.0870	99.3
2.340	-	2.140	0.1010	0.1210	99.7
2.140	-	1.980	0.1630	0.1940	99.7
1.980	-	1.850	0.2810	0.3340	99.8
1.850	-	1.750	0.4780	0.5690	97.0