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

Data quality metrics extracted from 5vqr.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": "fcd12d6045eaf6fe4325fb9007395605",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 162.43,
    "b": 73.73,
    "c": 108.35,
    "alpha": 90.00,
    "beta": 99.69,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [43.233,2.550],
    "number_observations": 154293,
    "number_observations_unique": 41097,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.046
      },
      {
        "type": "R(meas)",
        "value": 0.054
      },
      {
        "type": "I/SigI",
        "value": 18.930
      },
      {
        "type": "Completeness",
        "value": 99.200
      },
      {
        "type": "Redundancy",
        "value": 3.754
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.620,2.550],
      "number_observations_unique": 2996,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.615
        },
        {
          "type": "R(meas)",
          "value": 0.718
        },
        {
          "type": "I/SigI",
          "value": 2.320
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.730
        },
        {
          "type": "CC(1/2)",
          "value": 0.729
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.620],
      "number_observations_unique": 2953,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "R(meas)",
          "value": 0.586
        },
        {
          "type": "I/SigI",
          "value": 2.870
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.778
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.690],
      "number_observations_unique": 2857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.440
        },
        {
          "type": "I/SigI",
          "value": 3.910
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.825
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 2807,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.322
        },
        {
          "type": "I/SigI",
          "value": 5.130
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.824
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [2.940,2.850],
      "number_observations_unique": 2695,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "R(meas)",
          "value": 0.240
        },
        {
          "type": "I/SigI",
          "value": 6.870
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.820
        },
        {
          "type": "CC(1/2)",
          "value": 0.965
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.940],
      "number_observations_unique": 2626,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.162
        },
        {
          "type": "R(meas)",
          "value": 0.188
        },
        {
          "type": "I/SigI",
          "value": 8.530
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.814
        },
        {
          "type": "CC(1/2)",
          "value": 0.978
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.050],
      "number_observations_unique": 2502,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "R(meas)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 11.240
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.810
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.290,3.160],
      "number_observations_unique": 2434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 14.660
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.803
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.290],
      "number_observations_unique": 2339,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "R(meas)",
          "value": 0.074
        },
        {
          "type": "I/SigI",
          "value": 18.600
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.803
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [3.610,3.440],
      "number_observations_unique": 2249,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 22.970
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.789
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.610],
      "number_observations_unique": 2107,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 27.260
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.767
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.800],
      "number_observations_unique": 2030,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 32.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.724
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.310,4.030],
      "number_observations_unique": 1902,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 35.260
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.712
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.660,4.310],
      "number_observations_unique": 1750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 37.560
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.721
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.660],
      "number_observations_unique": 1622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 38.930
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.647
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [5.700,5.100],
      "number_observations_unique": 1495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 38.560
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.602
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [6.580,5.700],
      "number_observations_unique": 1293,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 39.310
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.641
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [8.060,6.580],
      "number_observations_unique": 1114,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 43.090
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.610
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [11.400,8.060],
      "number_observations_unique": 855,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 47.370
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 3.616
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [43.233,11.400],
      "number_observations_unique": 471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 46.630
        },
        {
          "type": "Completeness",
          "value": 92.000
        },
        {
          "type": "Redundancy",
          "value": 3.382
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	43.233	43.233	2.690
High resolution limit [Å]	2.550	11.400	2.620
R(merge)	0.0460	0.0220	0.5030
R(meas)	0.0540	0.0260	0.5860
CC(1/2)	0.999	0.999	0.827
Completeness [%]	99.2	92.0	99.2
Multiplicity	3.8	3.4	3.8
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
43.233	-	11.400	0.0220	0.0260	0.999	92.0	3.4
11.400	-	8.060	0.0230	0.0260	0.999	98.2	3.6
8.060	-	6.580	0.0250	0.0290	0.999	98.5	3.6
6.580	-	5.700	0.0280	0.0330	0.998	99.1	3.6
5.700	-	5.100	0.0280	0.0330	0.998	99.3	3.6
5.100	-	4.660	0.0280	0.0330	0.998	98.7	3.6
4.660	-	4.310	0.0280	0.0320	0.999	99.3	3.7
4.310	-	4.030	0.0300	0.0350	0.998	99.2	3.7
4.030	-	3.800	0.0340	0.0400	0.998	99.7	3.7
3.800	-	3.610	0.0400	0.0460	0.998	99.3	3.8
3.610	-	3.440	0.0500	0.0580	0.997	99.6	3.8
3.440	-	3.290	0.0640	0.0740	0.996	99.3	3.8
3.290	-	3.160	0.0860	0.1000	0.992	99.4	3.8
3.160	-	3.050	0.1210	0.1410	0.987	99.5	3.8
3.050	-	2.940	0.1620	0.1880	0.978	99.2	3.8
2.940	-	2.850	0.2060	0.2400	0.965	99.6	3.8
2.850	-	2.770	0.2770	0.3220	0.938	99.3	3.8
2.770	-	2.690	0.3790	0.4400	0.894	99.3	3.8
2.690	-	2.620	0.5030	0.5860	0.827	99.2	3.8
2.620	-	2.550	0.6150	0.7180	0.729	99.5	3.7