Data quality metrics extracted from 5p36.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": "023191afcd6322e408f8c9f1d50bc764",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.232,
    "b": 72.925,
    "c": 52.613,
    "alpha": 90.00,
    "beta": 109.35,
    "gamma": 90.00
  },
  "wavelengths": [0.89440],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.678,1.370],
    "number_observations": 257644,
    "number_observations_unique": 66262,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.060
      },
      {
        "type": "R(meas)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 16.260
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 3.888
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.450,1.370],
      "number_observations": 41922,
      "number_observations_unique": 10503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "R(meas)",
          "value": 0.550
        },
        {
          "type": "I/SigI",
          "value": 2.910
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.450],
      "number_observations": 40198,
      "number_observations_unique": 10028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.323
        },
        {
          "type": "R(meas)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 4.360
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.886
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.550],
      "number_observations": 37304,
      "number_observations_unique": 9344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 6.620
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.949
        }
      ]
    },
    {
      "resolution_limits": [1.840,1.680],
      "number_observations": 34228,
      "number_observations_unique": 8653,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 10.440
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.050,1.840],
      "number_observations": 30552,
      "number_observations_unique": 7879,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.081
        },
        {
          "type": "I/SigI",
          "value": 18.440
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.050],
      "number_observations": 26329,
      "number_observations_unique": 6965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 26.390
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.370],
      "number_observations": 21970,
      "number_observations_unique": 5886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 32.840
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.090,2.900],
      "number_observations": 16316,
      "number_observations_unique": 4506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 44.880
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [42.678,4.090],
      "number_observations": 8825,
      "number_observations_unique": 2498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 50.640
        },
        {
          "type": "Completeness",
          "value": 95.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 42.678 42.678 1.550
High resolution limit [Å] 1.370 4.090 1.450
R(merge) 0.0600 0.0190 0.3230
R(meas) 0.0700 0.0220 0.3720
CC(1/2) 0.999 0.999 0.886
Completeness [%] 97.6 95.8 97.4
Multiplicity 3.9 - -


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%]
42.678-4.090 0.0190 0.0220 0.999 95.8
4.090-2.900 0.0230 0.0270 0.999 96.7
2.900-2.370 0.0360 0.0420 0.998 98.6
2.370-2.050 0.0470 0.0550 0.997 98.7
2.050-1.840 0.0700 0.0810 0.994 98.6
1.840-1.680 0.1300 0.1500 0.979 98.2
1.680-1.550 0.2090 0.2410 0.949 97.8
1.550-1.450 0.3230 0.3720 0.886 97.4
1.450-1.370 0.4770 0.5500 0.790 95.8