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

Data quality metrics extracted from 3w5y.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": "fe59c88d73c4b1ce4276d10e97840465",
  "space_group_name": "F 2 3",
  "unit_cell": {
    "a": 133.384,
    "b": 133.384,
    "c": 133.384,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [20.000,1.950],
    "number_observations_unique": 13839,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.062
      },
      {
        "type": "I/SigI",
        "value": 20.700
      },
      {
        "type": "Completeness",
        "value": 96.100
      },
      {
        "type": "Redundancy",
        "value": 5.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.980,1.950],
      "number_observations_unique": 705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.434
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.980],
      "number_observations_unique": 698,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.020],
      "number_observations_unique": 732,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.100,2.060],
      "number_observations_unique": 659,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.234
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.100],
      "number_observations_unique": 735,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 697,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 4.800
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.300
        }
      ]
    },
    {
      "resolution_limits": [2.380,2.310],
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.380],
      "number_observations_unique": 707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.460],
      "number_observations_unique": 728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.540],
      "number_observations_unique": 702,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.900
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.650],
      "number_observations_unique": 730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.770],
      "number_observations_unique": 713,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.910],
      "number_observations_unique": 723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.090],
      "number_observations_unique": 724,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.330],
      "number_observations_unique": 636,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "Completeness",
          "value": 89.300
        },
        {
          "type": "Redundancy",
          "value": 3.400
        }
      ]
    },
    {
      "resolution_limits": [4.190,3.660],
      "number_observations_unique": 542,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 74.100
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [5.260,4.190],
      "number_observations_unique": 686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 92.100
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [20.000,5.260],
      "number_observations_unique": 630,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 83.100
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	20.000	20.000	2.020
High resolution limit [Å]	1.950	5.260	1.980
R(merge)	0.0620	0.0430	0.3020
Completeness [%]	96.1	83.1	100.0
Multiplicity	5.6	5.7	6.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
20.000	-	5.260	0.0430	83.1	5.7
5.260	-	4.190	0.0410	92.1	5.4
4.190	-	3.660	0.0470	74.1	3.8
3.660	-	3.330	0.0500	89.3	3.4
3.330	-	3.090	0.0540	99.7	5.8
3.090	-	2.910	0.0610	100.0	6.2
2.910	-	2.770	0.0600	100.0	6.4
2.770	-	2.650	0.0670	98.9	5.0
2.650	-	2.540	0.0690	100.0	5.9
2.540	-	2.460	0.0720	100.0	6.5
2.460	-	2.380	0.0860	100.0	6.7
2.380	-	2.310	0.1000	100.0	6.6
2.310	-	2.250	0.1180	97.6	5.3
2.250	-	2.200	0.1460	94.5	4.8
2.200	-	2.150	0.1450	99.9	6.5
2.150	-	2.100	0.1760	100.0	6.0
2.100	-	2.060	0.2340	94.4	3.7
2.060	-	2.020	0.3100	99.2	5.0
2.020	-	1.980	0.3020	100.0	6.4
1.980	-	1.950	0.4340	100.0	6.1