Data quality metrics extracted from 4pbc.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": "2c359992a54229c0246e7d4cb6345508",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 44.08,
    "b": 102.97,
    "c": 152.22,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,1.800],
    "number_observations": 333234,
    "number_observations_unique": 63970,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.045
      },
      {
        "type": "R(meas)",
        "value": 0.050
      },
      {
        "type": "I/SigI",
        "value": 20.090
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 5.21
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.850,1.800],
      "number_observations": 24355,
      "number_observations_unique": 4655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.471
        },
        {
          "type": "R(meas)",
          "value": 0.523
        },
        {
          "type": "I/SigI",
          "value": 3.390
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.850],
      "number_observations": 24008,
      "number_observations_unique": 4550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.345
        },
        {
          "type": "R(meas)",
          "value": 0.383
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [1.950,1.900],
      "number_observations": 23032,
      "number_observations_unique": 4396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "I/SigI",
          "value": 6.140
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.950],
      "number_observations": 22609,
      "number_observations_unique": 4318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.195
        },
        {
          "type": "R(meas)",
          "value": 0.217
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.080,2.010],
      "number_observations": 22054,
      "number_observations_unique": 4186,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "I/SigI",
          "value": 9.890
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.080],
      "number_observations": 21221,
      "number_observations_unique": 4048,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "I/SigI",
          "value": 12.150
        },
        {
          "type": "Completeness",
          "value": 98.300
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.150],
      "number_observations": 20426,
      "number_observations_unique": 3915,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "R(meas)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 14.300
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.230],
      "number_observations": 19781,
      "number_observations_unique": 3788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "R(meas)",
          "value": 0.094
        },
        {
          "type": "I/SigI",
          "value": 16.120
        },
        {
          "type": "Completeness",
          "value": 98.400
        }
      ]
    },
    {
      "resolution_limits": [2.430,2.320],
      "number_observations": 18996,
      "number_observations_unique": 3635,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "I/SigI",
          "value": 18.480
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.430],
      "number_observations": 18116,
      "number_observations_unique": 3470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 21.730
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.680,2.550],
      "number_observations": 17237,
      "number_observations_unique": 3318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 24.380
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.680],
      "number_observations": 16439,
      "number_observations_unique": 3162,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.051
        },
        {
          "type": "I/SigI",
          "value": 28.150
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.850],
      "number_observations": 15423,
      "number_observations_unique": 2970,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 31.680
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.040],
      "number_observations": 14394,
      "number_observations_unique": 2782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 36.720
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.290],
      "number_observations": 13156,
      "number_observations_unique": 2553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 40.370
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.020,3.600],
      "number_observations": 11982,
      "number_observations_unique": 2321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 43.300
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [4.650,4.020],
      "number_observations": 10699,
      "number_observations_unique": 2057,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 45.630
        },
        {
          "type": "Completeness",
          "value": 98.000
        }
      ]
    },
    {
      "resolution_limits": [5.690,4.650],
      "number_observations": 8934,
      "number_observations_unique": 1747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 45.410
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [8.050,5.690],
      "number_observations": 6930,
      "number_observations_unique": 1358,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 45.190
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [50.0,8.050],
      "number_observations": 3442,
      "number_observations_unique": 741,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 44.240
        },
        {
          "type": "Completeness",
          "value": 87.500
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.900
High resolution limit [Å] 1.800 8.050 1.850
R(merge) 0.0450 0.0270 0.3450
R(meas) 0.0500 0.0300 0.3830
Completeness [%] 98.0 87.5 97.8
Multiplicity 5.2 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
50.000-8.050 0.0270 0.0300 87.5
8.050-5.690 0.0290 0.0320 95.3
5.690-4.650 0.0280 0.0310 96.7
4.650-4.020 0.0280 0.0310 98.0
4.020-3.600 0.0300 0.0330 97.6
3.600-3.290 0.0310 0.0340 98.5
3.290-3.040 0.0350 0.0390 98.8
3.040-2.850 0.0400 0.0450 98.5
2.850-2.680 0.0460 0.0510 98.8
2.680-2.550 0.0530 0.0590 98.7
2.550-2.430 0.0610 0.0680 98.7
2.430-2.320 0.0720 0.0800 98.5
2.320-2.230 0.0850 0.0940 98.4
2.230-2.150 0.1000 0.1110 98.5
2.150-2.080 0.1190 0.1320 98.3
2.080-2.010 0.1540 0.1710 98.1
2.010-1.950 0.1950 0.2170 98.1
1.950-1.900 0.2560 0.2850 97.8
1.900-1.850 0.3450 0.3830 97.8
1.850-1.800 0.4710 0.5230 97.8